(2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide

C67H76F9N23O6 — CID 157443018

IUPAC(2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide
SMILESCC(C)(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CCCNC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CN(C)C(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C24H28F3N7O2.C22H25F3N8O2.C21H23F3N8O2/c1-23(2,3)11-19(35)33-9-10-34(17(13-33)22(36)31-14-24(25,26)27)18-6-8-29-21(32-18)16-12-30-20-15(16)5-4-7-28-20;1-2-6-28-21(35)32-9-10-33(16(12-32)20(34)30-13-22(23,24)25)17-5-8-27-19(31-17)15-11-29-18-14(15)4-3-7-26-18;1-30(2)20(34)31-8-9-32(15(11-31)19(33)28-12-21(22,23)24)16-5-7-26-18(29-16)14-10-27-17-13(14)4-3-6-25-17/h4-8,12,17H,9-11,13-14H2,1-3H3,(H,28,30)(H,31,36);3-5,7-8,11,16H,2,6,9-10,12-13H2,1H3,(H,26,29)(H,28,35)(H,30,34);3-7,10,15H,8-9,11-12H2,1-2H3,(H,25,27)(H,28,33)/t17-;16-;15-/m111/s1
InChIKeyBRWXBWAVMZFJJI-DQUGTPHTSA-N
MW1470.48 g/mol
LogP7.33
Rot. Bonds15

About (2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide

(2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide (PubChem CID 157443018) has the molecular formula C67H76F9N23O6 and a molecular weight of 1470.48 g/mol. Its IUPAC name is (2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide.

Molecular Properties

Compound Name(2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide
PubChem CID157443018
Molecular FormulaC67H76F9N23O6
Molecular Weight1470.48 g/mol
Exact Mass1469.62
IUPAC Name(2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide
SMILESCC(C)(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CCCNC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CN(C)C(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1
InChIInChI=1S/C24H28F3N7O2.C22H25F3N8O2.C21H23F3N8O2/c1-23(2,3)11-19(35)33-9-10-34(17(13-33)22(36)31-14-24(25,26)27)18-6-8-29-21(32-18)16-12-30-20-15(16)5-4-7-28-20;1-2-6-28-21(35)32-9-10-33(16(12-32)20(34)30-13-22(23,24)25)17-5-8-27-19(31-17)15-11-29-18-14(15)4-3-7-26-18;1-30(2)20(34)31-8-9-32(15(11-31)19(33)28-12-21(22,23)24)16-5-7-26-18(29-16)14-10-27-17-13(14)4-3-6-25-17/h4-8,12,17H,9-11,13-14H2,1-3H3,(H,28,30)(H,31,36);3-5,7-8,11,16H,2,6,9-10,12-13H2,1H3,(H,26,29)(H,28,35)(H,30,34);3-7,10,15H,8-9,11-12H2,1-2H3,(H,25,27)(H,28,33)/t17-;16-;15-/m111/s1
InChIKeyBRWXBWAVMZFJJI-DQUGTPHTSA-N
XLogP7.33
TPSA336.60 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds15
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001470.48
LogP ≤ 57.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze (2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide with MolForge

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Related Compounds

VX 509
CID 59422203
4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
CID 156596354
US10399987, Example 5
CID 126537449
US10399987, Example 4
CID 126537550
4-amino-N-(1-pyridin-3-ylethyl)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 71583048
4-[4-[(4,4-dimethylpiperidin-1-yl)methyl]phenyl]-9-(1H-pyrrolo[2,3-b]pyridin-4-yl)-1,4,9-triazaspiro[5.5]undecan-2-one
CID 166630951
(2S)-2-[[6-phenyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 16117604
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-[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-phenyl-N-(2,2,2-trifluoroethyl)acetamide
CID 16118846
(2R)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 24886132
(2S)-4-acetyl-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide
CID 24886362
4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]piperidine-4-carboxamide;hydrochloride
CID 24964642

Frequently Asked Questions

What is the IUPAC name of (2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
The IUPAC name of (2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide (CID 157443018) is (2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide.
What is the SMILES notation for (2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
The canonical SMILES for (2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide is CC(C)(C)CC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CCCNC(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.CN(C)C(=O)N1CCN(c2ccnc(-c3c[nH]c4ncccc34)n2)[C@@H](C(=O)NCC(F)(F)F)C1.
What is the InChIKey of (2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
The InChIKey is BRWXBWAVMZFJJI-DQUGTPHTSA-N. The full InChI is InChI=1S/C24H28F3N7O2.C22H25F3N8O2.C21H23F3N8O2/c1-23(2,3)11-19(35)33-9-10-34(17(13-33)22(36)31-14-24(25,26)27)18-6-8-29-21(32-18)16-12-30-20-15(16)5-4-7-28-20;1-2-6-28-21(35)32-9-10-33(16(12-32)20(34)30-13-22(23,24)25)17-5-8-27-19(31-17)15-11-29-18-14(15)4-3-7-26-18;1-30(2)20(34)31-8-9-32(15(11-31)19(33)28-12-21(22,23)24)16-5-7-26-18(29-16)14-10-27-17-13(14)4-3-6-25-17/h4-8,12,17H,9-11,13-14H2,1-3H3,(H,28,30)(H,31,36);3-5,7-8,11,16H,2,6,9-10,12-13H2,1H3,(H,26,29)(H,28,35)(H,30,34);3-7,10,15H,8-9,11-12H2,1-2H3,(H,25,27)(H,28,33)/t17-;16-;15-/m111/s1.
What are the key properties of (2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide?
(2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide has a molecular weight of 1470.48 g/mol, XLogP of 7.33, 15 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-(3,3-dimethylbutanoyl)-1-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)piperazine-2-carboxamide;(3R)-1-N,1-N-dimethyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide;(3R)-1-N-propyl-4-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]-3-N-(2,2,2-trifluoroethyl)piperazine-1,3-dicarboxamide is sourced from PubChem (CID 157443018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).