propan-2-yl 2-[(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]azepin-3-yl]acetate

C31H35F2N7O4 — CID 59722583

IUPACpropan-2-yl 2-[(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]azepin-3-yl]acetate
SMILESCC(C)OC(=O)Cc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C31H35F2N7O4/c1-18(2)44-26(41)15-21-16-35-29-24(9-8-19(17-39(21)29)22-5-3-6-23(32)27(22)33)36-30(42)38-13-10-20(11-14-38)40-25-7-4-12-34-28(25)37-31(40)43/h3-7,12,16,18-20,24H,8-11,13-15,17H2,1-2H3,(H,36,42)(H,34,37,43)/t19-,24-/m1/s1
InChIKeyDQVIVXJUJHLMNC-NTKDMRAZSA-N
MW607.66 g/mol
LogP4.36
Rot. Bonds6

About propan-2-yl 2-[(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]azepin-3-yl]acetate

propan-2-yl 2-[(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]azepin-3-yl]acetate (PubChem CID 59722583) has the molecular formula C31H35F2N7O4 and a molecular weight of 607.66 g/mol. Its IUPAC name is propan-2-yl 2-[(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]azepin-3-yl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(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]azepin-3-yl]acetate
PubChem CID59722583
Molecular FormulaC31H35F2N7O4
Molecular Weight607.66 g/mol
Exact Mass607.27
IUPAC Namepropan-2-yl 2-[(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]azepin-3-yl]acetate
SMILESCC(C)OC(=O)Cc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C31H35F2N7O4/c1-18(2)44-26(41)15-21-16-35-29-24(9-8-19(17-39(21)29)22-5-3-6-23(32)27(22)33)36-30(42)38-13-10-20(11-14-38)40-25-7-4-12-34-28(25)37-31(40)43/h3-7,12,16,18-20,24H,8-11,13-15,17H2,1-2H3,(H,36,42)(H,34,37,43)/t19-,24-/m1/s1
InChIKeyDQVIVXJUJHLMNC-NTKDMRAZSA-N
XLogP4.36
TPSA127.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.66
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze propan-2-yl 2-[(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]azepin-3-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(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]azepin-3-yl]acetate?
The IUPAC name of propan-2-yl 2-[(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]azepin-3-yl]acetate (CID 59722583) is propan-2-yl 2-[(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]azepin-3-yl]acetate.
What is the SMILES notation for propan-2-yl 2-[(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]azepin-3-yl]acetate?
The canonical SMILES for propan-2-yl 2-[(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]azepin-3-yl]acetate is CC(C)OC(=O)Cc1cnc2n1C[C@H](c1cccc(F)c1F)CC[C@H]2NC(=O)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of propan-2-yl 2-[(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]azepin-3-yl]acetate?
The InChIKey is DQVIVXJUJHLMNC-NTKDMRAZSA-N. The full InChI is InChI=1S/C31H35F2N7O4/c1-18(2)44-26(41)15-21-16-35-29-24(9-8-19(17-39(21)29)22-5-3-6-23(32)27(22)33)36-30(42)38-13-10-20(11-14-38)40-25-7-4-12-34-28(25)37-31(40)43/h3-7,12,16,18-20,24H,8-11,13-15,17H2,1-2H3,(H,36,42)(H,34,37,43)/t19-,24-/m1/s1.
What are the key properties of propan-2-yl 2-[(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]azepin-3-yl]acetate?
propan-2-yl 2-[(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]azepin-3-yl]acetate has a molecular weight of 607.66 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(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]azepin-3-yl]acetate is sourced from PubChem (CID 59722583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).