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

C29H30F2N6O3 — CID 67438416

IUPAC2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid
SMILESCN[C@@H]1c2cccnc2[C@@H](C2CC(n3c(=O)[nH]c4ncccc43)CCN2C(=O)O)CC[C@H]1c1cccc(F)c1F
InChIInChI=1S/C29H30F2N6O3/c1-32-25-18(17-5-2-7-21(30)24(17)31)9-10-19(26-20(25)6-3-12-33-26)23-15-16(11-14-36(23)29(39)40)37-22-8-4-13-34-27(22)35-28(37)38/h2-8,12-13,16,18-19,23,25,32H,9-11,14-15H2,1H3,(H,39,40)(H,34,35,38)/t16?,18-,19+,23?,25-/m0/s1
InChIKeyGXLBRWPROGIHGM-YLSDTWRMSA-N
MW548.59 g/mol
LogP4.70
Rot. Bonds4

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

2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid (PubChem CID 67438416) has the molecular formula C29H30F2N6O3 and a molecular weight of 548.59 g/mol. Its IUPAC name is 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid
PubChem CID67438416
Molecular FormulaC29H30F2N6O3
Molecular Weight548.59 g/mol
Exact Mass548.23
IUPAC Name2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid
SMILESCN[C@@H]1c2cccnc2[C@@H](C2CC(n3c(=O)[nH]c4ncccc43)CCN2C(=O)O)CC[C@H]1c1cccc(F)c1F
InChIInChI=1S/C29H30F2N6O3/c1-32-25-18(17-5-2-7-21(30)24(17)31)9-10-19(26-20(25)6-3-12-33-26)23-15-16(11-14-36(23)29(39)40)37-22-8-4-13-34-27(22)35-28(37)38/h2-8,12-13,16,18-19,23,25,32H,9-11,14-15H2,1H3,(H,39,40)(H,34,35,38)/t16?,18-,19+,23?,25-/m0/s1
InChIKeyGXLBRWPROGIHGM-YLSDTWRMSA-N
XLogP4.70
TPSA116.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.59
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CID 51353620
[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)azepane-1-carboxylate
CID 175981884
(3S,6R)-3-(2,3-difluorophenyl)-N-methyl-6-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]azepane-1-carboxamide
CID 11627864
(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
N-[6-(2,3-difluorophenyl)-1-(2-methylsulfinylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11273148
[(5S,6S)-6-(2,3-difluorophenyl)-5-hydroxyspiro[5,6,7,8-tetrahydrocyclohepta[b]pyridine-9,2'-cyclopropane]-1'-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CID 147518642
2-[6-(2,3-difluorophenyl)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-4,5-dihydro-1H-1,3-benzodiazepin-3-yl)piperidine-1-carboxylic acid
CID 67449972
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(pyrrolidine-1-carbonyl)azepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11699758
[(5Z,9R)-6-(2,3-difluorophenyl)-5-hydroxyimino-6,7,8,9-tetrahydrocyclohepta[b]pyridin-9-yl] 4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylate
CID 89176602
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 59722734
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-ethyl-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11497476
2-[3-(2,3-difluorophenyl)azepan-1-yl]acetamide;methanamine;4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbaldehyde
CID 143222296

Frequently Asked Questions

What is the IUPAC name of 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid?
The IUPAC name of 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid (CID 67438416) is 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid.
What is the SMILES notation for 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid?
The canonical SMILES for 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid is CN[C@@H]1c2cccnc2[C@@H](C2CC(n3c(=O)[nH]c4ncccc43)CCN2C(=O)O)CC[C@H]1c1cccc(F)c1F.
What is the InChIKey of 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid?
The InChIKey is GXLBRWPROGIHGM-YLSDTWRMSA-N. The full InChI is InChI=1S/C29H30F2N6O3/c1-32-25-18(17-5-2-7-21(30)24(17)31)9-10-19(26-20(25)6-3-12-33-26)23-15-16(11-14-36(23)29(39)40)37-22-8-4-13-34-27(22)35-28(37)38/h2-8,12-13,16,18-19,23,25,32H,9-11,14-15H2,1H3,(H,39,40)(H,34,35,38)/t16?,18-,19+,23?,25-/m0/s1.
What are the key properties of 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid?
2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid has a molecular weight of 548.59 g/mol, XLogP of 4.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S,6S,9R)-6-(2,3-difluorophenyl)-5-(methylamino)-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-9-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxylic acid is sourced from PubChem (CID 67438416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).