(3S)-3'-[2-[(6S,9R)-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-[(6R,9S)-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

C64H52F4N8O4 — CID 161490303

IUPAC(3S)-3'-[2-[(6S,9R)-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-[(6R,9S)-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
SMILESO=C(C[C@@H]1CC[C@@H](c2cccc(F)c2F)Cc2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21.O=C(C[C@H]1CC[C@H](c2cccc(F)c2F)Cc2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIInChI=1S/2C32H26F2N4O2/c2*33-25-7-1-5-23(28(25)34)18-8-9-20(29-19(12-18)4-2-10-35-29)14-27(39)22-13-21-15-32(16-26(21)37-17-22)24-6-3-11-36-30(24)38-31(32)40/h2*1-7,10-11,13,17-18,20H,8-9,12,14-16H2,(H,36,38,40)/t18-,20+,32+;18-,20+,32-/m10/s1
InChIKeyWFNCHGDTFAKZNG-JSAUFGOVSA-N
MW1073.16 g/mol
LogP11.23
Rot. Bonds8

About (3S)-3'-[2-[(6S,9R)-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-[(6R,9S)-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-[(6S,9R)-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-[(6R,9S)-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 161490303) has the molecular formula C64H52F4N8O4 and a molecular weight of 1073.16 g/mol. Its IUPAC name is (3S)-3'-[2-[(6S,9R)-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-[(6R,9S)-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-[(6S,9R)-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-[(6R,9S)-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 CID161490303
Molecular FormulaC64H52F4N8O4
Molecular Weight1073.16 g/mol
Exact Mass1072.40
IUPAC Name(3S)-3'-[2-[(6S,9R)-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-[(6R,9S)-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
SMILESO=C(C[C@@H]1CC[C@@H](c2cccc(F)c2F)Cc2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21.O=C(C[C@H]1CC[C@H](c2cccc(F)c2F)Cc2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIInChI=1S/2C32H26F2N4O2/c2*33-25-7-1-5-23(28(25)34)18-8-9-20(29-19(12-18)4-2-10-35-29)14-27(39)22-13-21-15-32(16-26(21)37-17-22)24-6-3-11-36-30(24)38-31(32)40/h2*1-7,10-11,13,17-18,20H,8-9,12,14-16H2,(H,36,38,40)/t18-,20+,32+;18-,20+,32-/m10/s1
InChIKeyWFNCHGDTFAKZNG-JSAUFGOVSA-N
XLogP11.23
TPSA169.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.16
LogP ≤ 511.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3'-[2-[(6S,9R)-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-[(6R,9S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3'-[2-[(6S,9R)-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-[(6R,9S)-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-[(6S,9R)-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-[(6R,9S)-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 161490303) is (3S)-3'-[2-[(6S,9R)-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-[(6R,9S)-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-[(6S,9R)-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-[(6R,9S)-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-[(6S,9R)-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-[(6R,9S)-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 O=C(C[C@@H]1CC[C@@H](c2cccc(F)c2F)Cc2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21.O=C(C[C@H]1CC[C@H](c2cccc(F)c2F)Cc2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21.
What is the InChIKey of (3S)-3'-[2-[(6S,9R)-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-[(6R,9S)-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 WFNCHGDTFAKZNG-JSAUFGOVSA-N. The full InChI is InChI=1S/2C32H26F2N4O2/c2*33-25-7-1-5-23(28(25)34)18-8-9-20(29-19(12-18)4-2-10-35-29)14-27(39)22-13-21-15-32(16-26(21)37-17-22)24-6-3-11-36-30(24)38-31(32)40/h2*1-7,10-11,13,17-18,20H,8-9,12,14-16H2,(H,36,38,40)/t18-,20+,32+;18-,20+,32-/m10/s1.
What are the key properties of (3S)-3'-[2-[(6S,9R)-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-[(6R,9S)-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-[(6S,9R)-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-[(6R,9S)-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 1073.16 g/mol, XLogP of 11.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-[2-[(6S,9R)-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-[(6R,9S)-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 161490303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).