N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

C27H25F3N6O2 — CID 164980380

About N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide

N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (PubChem CID 164980380) has the molecular formula C27H25F3N6O2 and a molecular weight of 522.53 g/mol. Its IUPAC name is N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
• PubChem CID: 164980380
• Molecular Formula: C27H25F3N6O2
• Molecular Weight: 522.53 g/mol
• Exact Mass: 522.20
• IUPAC Name: N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide
• SMILES: O=C(Nc1cnc2c(c1)C(N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F)=NC2)c1ccc(N2CC[C@H](O)C2)nc1
• InChI: InChI=1S/C27H25F3N6O2/c28-16-2-3-22(30)20(7-16)24-8-17(29)13-36(24)26-21-9-18(11-31-23(21)12-33-26)34-27(38)15-1-4-25(32-10-15)35-6-5-19(37)14-35/h1-4,7,9-11,17,19,24,37H,5-6,8,12-14H2,(H,34,38)/t17-,19-,24+/m0/s1
• InChIKey: JFPLJPDCAOYMOS-WVMBUTMQSA-N
• XLogP: 3.62
• TPSA: 93.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.53
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide (CID 164980380) is N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is O=C(Nc1cnc2c(c1)C(N1C[C@@H](F)C[C@@H]1c1cc(F)ccc1F)=NC2)c1ccc(N2CC[C@H](O)C2)nc1.

What is the InChIKey of N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

The InChIKey is JFPLJPDCAOYMOS-WVMBUTMQSA-N. The full InChI is InChI=1S/C27H25F3N6O2/c28-16-2-3-22(30)20(7-16)24-8-17(29)13-36(24)26-21-9-18(11-31-23(21)12-33-26)34-27(38)15-1-4-25(32-10-15)35-6-5-19(37)14-35/h1-4,7,9-11,17,19,24,37H,5-6,8,12-14H2,(H,34,38)/t17-,19-,24+/m0/s1.

What are the key properties of N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide?

N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide has a molecular weight of 522.53 g/mol, XLogP of 3.62, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-7H-pyrrolo[3,4-b]pyridin-3-yl]-6-[(3S)-3-hydroxypyrrolidin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 164980380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).