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

C27H27F2N7O4 — CID 59722610

IUPAC(6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid
SMILESO=C(O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C27H27F2N7O4/c28-18-4-1-3-17(22(18)29)15-6-7-19(24-31-13-21(25(37)38)35(24)14-15)32-26(39)34-11-8-16(9-12-34)36-20-5-2-10-30-23(20)33-27(36)40/h1-5,10,13,15-16,19H,6-9,11-12,14H2,(H,32,39)(H,37,38)(H,30,33,40)/t15-,19-/m1/s1
InChIKeyLDDIUESERXPLPN-DNVCBOLYSA-N
MW551.55 g/mol
LogP3.56
Rot. Bonds4

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

(6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid (PubChem CID 59722610) has the molecular formula C27H27F2N7O4 and a molecular weight of 551.55 g/mol. Its IUPAC name is (6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid.

Molecular Properties

Compound Name(6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid
PubChem CID59722610
Molecular FormulaC27H27F2N7O4
Molecular Weight551.55 g/mol
Exact Mass551.21
IUPAC Name(6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid
SMILESO=C(O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C27H27F2N7O4/c28-18-4-1-3-17(22(18)29)15-6-7-19(24-31-13-21(25(37)38)35(24)14-15)32-26(39)34-11-8-16(9-12-34)36-20-5-2-10-30-23(20)33-27(36)40/h1-5,10,13,15-16,19H,6-9,11-12,14H2,(H,32,39)(H,37,38)(H,30,33,40)/t15-,19-/m1/s1
InChIKeyLDDIUESERXPLPN-DNVCBOLYSA-N
XLogP3.56
TPSA138.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.55
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid?
The IUPAC name of (6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid (CID 59722610) is (6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid.
What is the SMILES notation for (6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid?
The canonical SMILES for (6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid is O=C(O)c1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of (6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid?
The InChIKey is LDDIUESERXPLPN-DNVCBOLYSA-N. The full InChI is InChI=1S/C27H27F2N7O4/c28-18-4-1-3-17(22(18)29)15-6-7-19(24-31-13-21(25(37)38)35(24)14-15)32-26(39)34-11-8-16(9-12-34)36-20-5-2-10-30-23(20)33-27(36)40/h1-5,10,13,15-16,19H,6-9,11-12,14H2,(H,32,39)(H,37,38)(H,30,33,40)/t15-,19-/m1/s1.
What are the key properties of (6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid?
(6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid has a molecular weight of 551.55 g/mol, XLogP of 3.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6-(2,3-difluorophenyl)-9-[[4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carbonyl]amino]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepine-3-carboxylic acid is sourced from PubChem (CID 59722610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).