(3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

C32H27F2N5O2 — CID 161324017

About (3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one

(3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (PubChem CID 161324017) has the molecular formula C32H27F2N5O2 and a molecular weight of 551.60 g/mol. Its IUPAC name is (3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.

Molecular Properties

• Compound Name: (3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
• PubChem CID: 161324017
• Molecular Formula: C32H27F2N5O2
• Molecular Weight: 551.60 g/mol
• Exact Mass: 551.21
• IUPAC Name: (3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one
• SMILES: N[C@@H]1c2cccnc2[C@@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)CC[C@H]1c1cccc(F)c1F
• InChI: InChI=1S/C32H27F2N5O2/c33-24-7-1-4-20(27(24)34)21-9-8-17(29-22(28(21)35)5-2-10-36-29)13-26(40)19-12-18-14-32(15-25(18)38-16-19)23-6-3-11-37-30(23)39-31(32)41/h1-7,10-12,16-17,21,28H,8-9,13-15,35H2,(H,37,39,41)/t17-,21+,28+,32+/m1/s1
• InChIKey: VKNGYTZSSBUSQI-QRGUKWBESA-N
• XLogP: 5.07
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	551.60
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

The IUPAC name of (3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one (CID 161324017) is (3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one.

What is the SMILES notation for (3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

The canonical SMILES for (3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is N[C@@H]1c2cccnc2[C@@H](CC(=O)c2cnc3c(c2)C[C@@]2(C3)C(=O)Nc3ncccc32)CC[C@H]1c1cccc(F)c1F.

What is the InChIKey of (3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

The InChIKey is VKNGYTZSSBUSQI-QRGUKWBESA-N. The full InChI is InChI=1S/C32H27F2N5O2/c33-24-7-1-4-20(27(24)34)21-9-8-17(29-22(28(21)35)5-2-10-36-29)13-26(40)19-12-18-14-32(15-25(18)38-16-19)23-6-3-11-37-30(23)39-31(32)41/h1-7,10-12,16-17,21,28H,8-9,13-15,35H2,(H,37,39,41)/t17-,21+,28+,32+/m1/s1.

What are the key properties of (3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one?

(3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one has a molecular weight of 551.60 g/mol, XLogP of 5.07, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3'-[2-[(5S,6S,9R)-5-amino-6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]acetyl]spiro[1H-pyrrolo[2,3-b]pyridine-3,6'-5,7-dihydrocyclopenta[b]pyridine]-2-one is sourced from PubChem (CID 161324017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).