N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide

C52H51F7N18O3 — CID 158467537

About N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide

N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (PubChem CID 158467537) has the molecular formula C52H51F7N18O3 and a molecular weight of 1109.09 g/mol. Its IUPAC name is N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.

Molecular Properties

• Compound Name: N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
• PubChem CID: 158467537
• Molecular Formula: C52H51F7N18O3
• Molecular Weight: 1109.09 g/mol
• Exact Mass: 1108.43
• IUPAC Name: N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide
• SMILES: CCNC(=O)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CC1.CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)(F)F.O=C(NCCF)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CC1
• InChI: InChI=1S/C18H18F4N6O.C17H16F2N6O.C17H17FN6O/c1-3-17(2,16(29)26-9-18(20,21)22)28-13-4-5-23-15(27-13)12-8-25-14-11(12)6-10(19)7-24-14;18-4-6-21-16(26)17(2-3-17)25-13-1-5-20-15(24-13)12-9-23-14-11(12)7-10(19)8-22-14;1-2-19-16(25)17(4-5-17)24-13-3-6-20-15(23-13)12-9-22-14-11(12)7-10(18)8-21-14/h4-8H,3,9H2,1-2H3,(H,24,25)(H,26,29)(H,23,27,28);1,5,7-9H,2-4,6H2,(H,21,26)(H,22,23)(H,20,24,25);3,6-9H,2,4-5H2,1H3,(H,19,25)(H,21,22)(H,20,23,24)/t17-;;/m1../s1
• InChIKey: HFYBUJAQTRBLIH-ZEECNFPPSA-N
• XLogP: 7.85
• TPSA: 286.77 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1109.09
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?

The IUPAC name of N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide (CID 158467537) is N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide.

What is the SMILES notation for N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?

The canonical SMILES for N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is CCNC(=O)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CC1.CC[C@@](C)(Nc1ccnc(-c2c[nH]c3ncc(F)cc23)n1)C(=O)NCC(F)(F)F.O=C(NCCF)C1(Nc2ccnc(-c3c[nH]c4ncc(F)cc34)n2)CC1.

What is the InChIKey of N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?

The InChIKey is HFYBUJAQTRBLIH-ZEECNFPPSA-N. The full InChI is InChI=1S/C18H18F4N6O.C17H16F2N6O.C17H17FN6O/c1-3-17(2,16(29)26-9-18(20,21)22)28-13-4-5-23-15(27-13)12-8-25-14-11(12)6-10(19)7-24-14;18-4-6-21-16(26)17(2-3-17)25-13-1-5-20-15(24-13)12-9-23-14-11(12)7-10(19)8-22-14;1-2-19-16(25)17(4-5-17)24-13-3-6-20-15(23-13)12-9-22-14-11(12)7-10(18)8-21-14/h4-8H,3,9H2,1-2H3,(H,24,25)(H,26,29)(H,23,27,28);1,5,7-9H,2-4,6H2,(H,21,26)(H,22,23)(H,20,24,25);3,6-9H,2,4-5H2,1H3,(H,19,25)(H,21,22)(H,20,23,24)/t17-;;/m1../s1.

What are the key properties of N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide?

N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide has a molecular weight of 1109.09 g/mol, XLogP of 7.85, 17 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;N-(2-fluoroethyl)-1-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclopropane-1-carboxamide;(2R)-2-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]-2-methyl-N-(2,2,2-trifluoroethyl)butanamide is sourced from PubChem (CID 158467537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).