(3S)-3'-[2-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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

C64H50F6N8O4 — CID 159796620

IUPAC(3S)-3'-[2-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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)[C@@H](F)c2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21.O=C(C[C@H]1CC[C@H](c2cccc(F)c2F)[C@H](F)c2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIInChI=1S/2C32H25F3N4O2/c2*33-24-7-1-4-20(28(24)35)21-9-8-17(29-22(27(21)34)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/h2*1-7,10-12,16-17,21,27H,8-9,13-15H2,(H,37,39,41)/t17-,21-,27+,32+;17-,21-,27+,32-/m10/s1
InChIKeyNJGDLYGVSFKWJJ-QRBXMNLZSA-N
MW1109.14 g/mol
LogP12.17
Rot. Bonds8

About (3S)-3'-[2-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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 159796620) has the molecular formula C64H50F6N8O4 and a molecular weight of 1109.14 g/mol. Its IUPAC name is (3S)-3'-[2-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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 CID159796620
Molecular FormulaC64H50F6N8O4
Molecular Weight1109.14 g/mol
Exact Mass1108.39
IUPAC Name(3S)-3'-[2-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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)[C@@H](F)c2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21.O=C(C[C@H]1CC[C@H](c2cccc(F)c2F)[C@H](F)c2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21
InChIInChI=1S/2C32H25F3N4O2/c2*33-24-7-1-4-20(28(24)35)21-9-8-17(29-22(27(21)34)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/h2*1-7,10-12,16-17,21,27H,8-9,13-15H2,(H,37,39,41)/t17-,21-,27+,32+;17-,21-,27+,32-/m10/s1
InChIKeyNJGDLYGVSFKWJJ-QRBXMNLZSA-N
XLogP12.17
TPSA169.68 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms82
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001109.14
LogP ≤ 512.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze (3S)-3'-[2-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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 159796620) is (3S)-3'-[2-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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)[C@@H](F)c2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21.O=C(C[C@H]1CC[C@H](c2cccc(F)c2F)[C@H](F)c2cccnc21)c1cnc2c(c1)C[C@@]1(C2)C(=O)Nc2ncccc21.
What is the InChIKey of (3S)-3'-[2-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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 NJGDLYGVSFKWJJ-QRBXMNLZSA-N. The full InChI is InChI=1S/2C32H25F3N4O2/c2*33-24-7-1-4-20(28(24)35)21-9-8-17(29-22(27(21)34)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/h2*1-7,10-12,16-17,21,27H,8-9,13-15H2,(H,37,39,41)/t17-,21-,27+,32+;17-,21-,27+,32-/m10/s1.
What are the key properties of (3S)-3'-[2-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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 1109.14 g/mol, XLogP of 12.17, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-[2-[(5R,6S,9S)-6-(2,3-difluorophenyl)-5-fluoro-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,6R,9R)-6-(2,3-difluorophenyl)-5-fluoro-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 159796620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).