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

C29H35F2N7O3 — CID 11699758

IUPACN-[(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
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(C(=O)N2CCCC2)C1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C29H35F2N7O3/c30-23-6-3-5-22(25(23)31)19-8-9-20(18-37(17-19)29(41)36-13-1-2-14-36)33-27(39)35-15-10-21(11-16-35)38-24-7-4-12-32-26(24)34-28(38)40/h3-7,12,19-21H,1-2,8-11,13-18H2,(H,33,39)(H,32,34,40)/t19-,20-/m1/s1
InChIKeyYLUXFPIQSFIONX-WOJBJXKFSA-N
MW567.64 g/mol
LogP3.81
Rot. Bonds3

About 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

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 (PubChem CID 11699758) has the molecular formula C29H35F2N7O3 and a molecular weight of 567.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID11699758
Molecular FormulaC29H35F2N7O3
Molecular Weight567.64 g/mol
Exact Mass567.28
IUPAC NameN-[(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
SMILESO=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(C(=O)N2CCCC2)C1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1
InChIInChI=1S/C29H35F2N7O3/c30-23-6-3-5-22(25(23)31)19-8-9-20(18-37(17-19)29(41)36-13-1-2-14-36)33-27(39)35-15-10-21(11-16-35)38-24-7-4-12-32-26(24)34-28(38)40/h3-7,12,19-21H,1-2,8-11,13-18H2,(H,33,39)(H,32,34,40)/t19-,20-/m1/s1
InChIKeyYLUXFPIQSFIONX-WOJBJXKFSA-N
XLogP3.81
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.64
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@@H]1CC[C@@H](c2cccc(F)c2F)CN(C(=O)N2CCCC2)C1)N1CCC(n2c(=O)[nH]c3ncccc32)CC1.
What is the InChIKey of 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?
The InChIKey is YLUXFPIQSFIONX-WOJBJXKFSA-N. The full InChI is InChI=1S/C29H35F2N7O3/c30-23-6-3-5-22(25(23)31)19-8-9-20(18-37(17-19)29(41)36-13-1-2-14-36)33-27(39)35-15-10-21(11-16-35)38-24-7-4-12-32-26(24)34-28(38)40/h3-7,12,19-21H,1-2,8-11,13-18H2,(H,33,39)(H,32,34,40)/t19-,20-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 567.64 g/mol, XLogP of 3.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 11699758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).