(2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid

C28H28F2N6O3 — CID 67436199

IUPAC(2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid
SMILESN[C@H]1C(n2c(=O)[nH]c3ncccc32)CC(C2CCCCc3cccnc32)N(C(=O)O)[C@H]1c1cccc(F)c1F
InChIInChI=1S/C28H28F2N6O3/c29-18-10-3-9-17(22(18)30)25-23(31)21(35-19-11-5-13-33-26(19)34-27(35)37)14-20(36(25)28(38)39)16-8-2-1-6-15-7-4-12-32-24(15)16/h3-5,7,9-13,16,20-21,23,25H,1-2,6,8,14,31H2,(H,38,39)(H,33,34,37)/t16?,20?,21?,23-,25-/m0/s1
InChIKeyVNPMXINXKCFJRZ-MRJDEZRHSA-N
MW534.57 g/mol
LogP4.27
Rot. Bonds3

About (2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid

(2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid (PubChem CID 67436199) has the molecular formula C28H28F2N6O3 and a molecular weight of 534.57 g/mol. Its IUPAC name is (2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid
PubChem CID67436199
Molecular FormulaC28H28F2N6O3
Molecular Weight534.57 g/mol
Exact Mass534.22
IUPAC Name(2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid
SMILESN[C@H]1C(n2c(=O)[nH]c3ncccc32)CC(C2CCCCc3cccnc32)N(C(=O)O)[C@H]1c1cccc(F)c1F
InChIInChI=1S/C28H28F2N6O3/c29-18-10-3-9-17(22(18)30)25-23(31)21(35-19-11-5-13-33-26(19)34-27(35)37)14-20(36(25)28(38)39)16-8-2-1-6-15-7-4-12-32-24(15)16/h3-5,7,9-13,16,20-21,23,25H,1-2,6,8,14,31H2,(H,38,39)(H,33,34,37)/t16?,20?,21?,23-,25-/m0/s1
InChIKeyVNPMXINXKCFJRZ-MRJDEZRHSA-N
XLogP4.27
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.57
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid?
The IUPAC name of (2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid (CID 67436199) is (2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for (2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid?
The canonical SMILES for (2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid is N[C@H]1C(n2c(=O)[nH]c3ncccc32)CC(C2CCCCc3cccnc32)N(C(=O)O)[C@H]1c1cccc(F)c1F.
What is the InChIKey of (2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid?
The InChIKey is VNPMXINXKCFJRZ-MRJDEZRHSA-N. The full InChI is InChI=1S/C28H28F2N6O3/c29-18-10-3-9-17(22(18)30)25-23(31)21(35-19-11-5-13-33-26(19)34-27(35)37)14-20(36(25)28(38)39)16-8-2-1-6-15-7-4-12-32-24(15)16/h3-5,7,9-13,16,20-21,23,25H,1-2,6,8,14,31H2,(H,38,39)(H,33,34,37)/t16?,20?,21?,23-,25-/m0/s1.
What are the key properties of (2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid?
(2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid has a molecular weight of 534.57 g/mol, XLogP of 4.27, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-3-amino-2-(2,3-difluorophenyl)-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)-6-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67436199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).