(2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen

C63H78F10N20O5 — CID 161180460

IUPAC(2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen
SMILESCC(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CC(C)[C@@H](Nc1nc(-c2c[nH]c3ncccc23)ncc1F)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CN(C(=O)C2CC2)CCN1c1ccnc(-c2c[nH]c3ncccc23)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H26F3N7O2.C22H22F3N7O2.C18H18F4N6O.6H2/c1-14(2)10-19(34)32-8-9-33(17(12-32)22(35)30-13-23(24,25)26)18-5-7-28-21(31-18)16-11-29-20-15(16)4-3-6-27-20;23-22(24,25)12-29-20(33)16-11-31(21(34)13-3-4-13)8-9-32(16)17-5-7-27-19(30-17)15-10-28-18-14(15)2-1-6-26-18;1-9(2)13(17(29)26-8-18(20,21)22)27-16-12(19)7-25-15(28-16)11-6-24-14-10(11)4-3-5-23-14;;;;;;/h3-7,11,14,17H,8-10,12-13H2,1-2H3,(H,27,29)(H,30,35);1-2,5-7,10,13,16H,3-4,8-9,11-12H2,(H,26,28)(H,29,33);3-7,9,13H,8H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28);6*1H/t17-;16-;13-;;;;;;/m111....../s1
InChIKeyUSJMWTIHSCDRRC-MZAIITLESA-N
MW1385.43 g/mol
LogP9.64
Rot. Bonds17

About (2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen

(2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen (PubChem CID 161180460) has the molecular formula C63H78F10N20O5 and a molecular weight of 1385.43 g/mol. Its IUPAC name is (2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen.

Molecular Properties

Compound Name(2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen
PubChem CID161180460
Molecular FormulaC63H78F10N20O5
Molecular Weight1385.43 g/mol
Exact Mass1384.63
IUPAC Name(2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen
SMILESCC(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CC(C)[C@@H](Nc1nc(-c2c[nH]c3ncccc23)ncc1F)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CN(C(=O)C2CC2)CCN1c1ccnc(-c2c[nH]c3ncccc23)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H]
InChIInChI=1S/C23H26F3N7O2.C22H22F3N7O2.C18H18F4N6O.6H2/c1-14(2)10-19(34)32-8-9-33(17(12-32)22(35)30-13-23(24,25)26)18-5-7-28-21(31-18)16-11-29-20-15(16)4-3-6-27-20;23-22(24,25)12-29-20(33)16-11-31(21(34)13-3-4-13)8-9-32(16)17-5-7-27-19(30-17)15-10-28-18-14(15)2-1-6-26-18;1-9(2)13(17(29)26-8-18(20,21)22)27-16-12(19)7-25-15(28-16)11-6-24-14-10(11)4-3-5-23-14;;;;;;/h3-7,11,14,17H,8-10,12-13H2,1-2H3,(H,27,29)(H,30,35);1-2,5-7,10,13,16H,3-4,8-9,11-12H2,(H,26,28)(H,29,33);3-7,9,13H,8H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28);6*1H/t17-;16-;13-;;;;;;/m111....../s1
InChIKeyUSJMWTIHSCDRRC-MZAIITLESA-N
XLogP9.64
TPSA309.81 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms98
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001385.43
LogP ≤ 59.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze (2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen with MolForge

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Related Compounds

VX 509
CID 59422203
1-Benzyl-3-(4-methyl-3-(methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino)piperidine-1-carbonyl)pyrrolidin-2-one
CID 22282945
US20240360157, Example 228
CID 167161425
US20240360157, Example 223
CID 167161473
US20240360157, Example 232
CID 167161480
2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-pyridin-3-yl-N-(2,2,2-trifluoroethyl)acetamide
CID 16118293
2-methyl-1-[4-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]-2-[4-[5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]propan-1-one
CID 42603041
1-(4,4-Difluoropiperidin-1-yl)-2-[3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanone
CID 58395548
(2R)-2-[[2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 58896796
2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)propanamide
CID 58896813
(2S)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 58896836
(2S)-1-[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 58896846

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen?
The IUPAC name of (2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen (CID 161180460) is (2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen.
What is the SMILES notation for (2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen?
The canonical SMILES for (2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen is CC(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CC(C)[C@@H](Nc1nc(-c2c[nH]c3ncccc23)ncc1F)C(=O)NCC(F)(F)F.O=C(NCC(F)(F)F)[C@H]1CN(C(=O)C2CC2)CCN1c1ccnc(-c2c[nH]c3ncccc23)n1.[H][H].[H][H].[H][H].[H][H].[H][H].[H][H].
What is the InChIKey of (2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen?
The InChIKey is USJMWTIHSCDRRC-MZAIITLESA-N. The full InChI is InChI=1S/C23H26F3N7O2.C22H22F3N7O2.C18H18F4N6O.6H2/c1-14(2)10-19(34)32-8-9-33(17(12-32)22(35)30-13-23(24,25)26)18-5-7-28-21(31-18)16-11-29-20-15(16)4-3-6-27-20;23-22(24,25)12-29-20(33)16-11-31(21(34)13-3-4-13)8-9-32(16)17-5-7-27-19(30-17)15-10-28-18-14(15)2-1-6-26-18;1-9(2)13(17(29)26-8-18(20,21)22)27-16-12(19)7-25-15(28-16)11-6-24-14-10(11)4-3-5-23-14;;;;;;/h3-7,11,14,17H,8-10,12-13H2,1-2H3,(H,27,29)(H,30,35);1-2,5-7,10,13,16H,3-4,8-9,11-12H2,(H,26,28)(H,29,33);3-7,9,13H,8H2,1-2H3,(H,23,24)(H,26,29)(H,25,27,28);6*1H/t17-;16-;13-;;;;;;/m111....../s1.
What are the key properties of (2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen?
(2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen has a molecular weight of 1385.43 g/mol, XLogP of 9.64, 17 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(cyclopropanecarbonyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(2R)-2-[[5-fluoro-2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-3-methyl-N-(2,2,2-trifluoroethyl)butanamide;(2R)-4-(3-methylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;molecular hydrogen is sourced from PubChem (CID 161180460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).