N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

C23H19ClF5N7O — CID 121366277

About N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide

N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (PubChem CID 121366277) has the molecular formula C23H19ClF5N7O and a molecular weight of 539.90 g/mol. Its IUPAC name is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
• PubChem CID: 121366277
• Molecular Formula: C23H19ClF5N7O
• Molecular Weight: 539.90 g/mol
• Exact Mass: 539.13
• IUPAC Name: N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide
• SMILES: O=C(NCc1cnc2[nH]cc(Cl)c2c1)c1cn(Cc2ccc(N3CCC(F)(F)C3)nc2)nc1C(F)(F)F
• InChI: InChI=1S/C23H19ClF5N7O/c24-17-9-32-20-15(17)5-14(7-31-20)8-33-21(37)16-11-36(34-19(16)23(27,28)29)10-13-1-2-18(30-6-13)35-4-3-22(25,26)12-35/h1-2,5-7,9,11H,3-4,8,10,12H2,(H,31,32)(H,33,37)
• InChIKey: OXFJWJXQZBMOBC-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.90
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The IUPAC name of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide (CID 121366277) is N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide.

What is the SMILES notation for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The canonical SMILES for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is O=C(NCc1cnc2[nH]cc(Cl)c2c1)c1cn(Cc2ccc(N3CCC(F)(F)C3)nc2)nc1C(F)(F)F.

What is the InChIKey of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

The InChIKey is OXFJWJXQZBMOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF5N7O/c24-17-9-32-20-15(17)5-14(7-31-20)8-33-21(37)16-11-36(34-19(16)23(27,28)29)10-13-1-2-18(30-6-13)35-4-3-22(25,26)12-35/h1-2,5-7,9,11H,3-4,8,10,12H2,(H,31,32)(H,33,37).

What are the key properties of N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide?

N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide has a molecular weight of 539.90 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-chloro-1H-pyrrolo[2,3-b]pyridin-5-yl)methyl]-1-[[6-(3,3-difluoropyrrolidin-1-yl)-3-pyridinyl]methyl]-3-(trifluoromethyl)pyrazole-4-carboxamide is sourced from PubChem (CID 121366277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).