N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

C29H26F3N5O2 — CID 138560831

About N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide

N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (PubChem CID 138560831) has the molecular formula C29H26F3N5O2 and a molecular weight of 533.55 g/mol. Its IUPAC name is N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
• PubChem CID: 138560831
• Molecular Formula: C29H26F3N5O2
• Molecular Weight: 533.55 g/mol
• Exact Mass: 533.20
• IUPAC Name: N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide
• SMILES: O=C(Nc1cc(-c2ccc(NC3CCN(C(=O)c4cc(F)cc(F)c4)CC3)c(F)c2)c2cc[nH]c2n1)C1CC1
• InChI: InChI=1S/C29H26F3N5O2/c30-19-11-18(12-20(31)14-19)29(39)37-9-6-21(7-10-37)34-25-4-3-17(13-24(25)32)23-15-26(36-28(38)16-1-2-16)35-27-22(23)5-8-33-27/h3-5,8,11-16,21,34H,1-2,6-7,9-10H2,(H2,33,35,36,38)
• InChIKey: GKSMLJSLZOWEQO-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 90.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.55
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

The IUPAC name of N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide (CID 138560831) is N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide.

What is the SMILES notation for N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

The canonical SMILES for N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is O=C(Nc1cc(-c2ccc(NC3CCN(C(=O)c4cc(F)cc(F)c4)CC3)c(F)c2)c2cc[nH]c2n1)C1CC1.

What is the InChIKey of N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

The InChIKey is GKSMLJSLZOWEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5O2/c30-19-11-18(12-20(31)14-19)29(39)37-9-6-21(7-10-37)34-25-4-3-17(13-24(25)32)23-15-26(36-28(38)16-1-2-16)35-27-22(23)5-8-33-27/h3-5,8,11-16,21,34H,1-2,6-7,9-10H2,(H2,33,35,36,38).

What are the key properties of N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide?

N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide has a molecular weight of 533.55 g/mol, XLogP of 5.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[[1-(3,5-difluorobenzoyl)piperidin-4-yl]amino]-3-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-6-yl]cyclopropanecarboxamide is sourced from PubChem (CID 138560831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).