N-[(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(dimethylamino)ethyl]-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

C28H35F2N7O3 — CID 23656922

IUPACN-[(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(dimethylamino)ethyl]-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCN(C)CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIInChI=1S/C28H35F2N7O3/c1-34(2)15-16-36-17-18(20-5-3-6-21(29)24(20)30)8-9-22(26(36)38)32-27(39)35-13-10-19(11-14-35)37-23-7-4-12-31-25(23)33-28(37)40/h3-7,12,18-19,22H,8-11,13-17H2,1-2H3,(H,32,39)(H,31,33,40)/t18-,22-/m1/s1
InChIKeyXCPUDTSCFHHBHP-XMSQKQJNSA-N
MW555.63 g/mol
LogP2.69
Rot. Bonds6

About N-[(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(dimethylamino)ethyl]-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide

N-[(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(dimethylamino)ethyl]-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (PubChem CID 23656922) has the molecular formula C28H35F2N7O3 and a molecular weight of 555.63 g/mol. Its IUPAC name is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(dimethylamino)ethyl]-2-oxoazepan-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-[2-(dimethylamino)ethyl]-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
PubChem CID23656922
Molecular FormulaC28H35F2N7O3
Molecular Weight555.63 g/mol
Exact Mass555.28
IUPAC NameN-[(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(dimethylamino)ethyl]-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
SMILESCN(C)CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O
InChIInChI=1S/C28H35F2N7O3/c1-34(2)15-16-36-17-18(20-5-3-6-21(29)24(20)30)8-9-22(26(36)38)32-27(39)35-13-10-19(11-14-35)37-23-7-4-12-31-25(23)33-28(37)40/h3-7,12,18-19,22H,8-11,13-17H2,1-2H3,(H,32,39)(H,31,33,40)/t18-,22-/m1/s1
InChIKeyXCPUDTSCFHHBHP-XMSQKQJNSA-N
XLogP2.69
TPSA106.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.63
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(dimethylamino)ethyl]-2-oxoazepan-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-[2-(dimethylamino)ethyl]-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide (CID 23656922) is N-[(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(dimethylamino)ethyl]-2-oxoazepan-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-[2-(dimethylamino)ethyl]-2-oxoazepan-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-[2-(dimethylamino)ethyl]-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is CN(C)CCN1C[C@H](c2cccc(F)c2F)CC[C@@H](NC(=O)N2CCC(n3c(=O)[nH]c4ncccc43)CC2)C1=O.
What is the InChIKey of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(dimethylamino)ethyl]-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
The InChIKey is XCPUDTSCFHHBHP-XMSQKQJNSA-N. The full InChI is InChI=1S/C28H35F2N7O3/c1-34(2)15-16-36-17-18(20-5-3-6-21(29)24(20)30)8-9-22(26(36)38)32-27(39)35-13-10-19(11-14-35)37-23-7-4-12-31-25(23)33-28(37)40/h3-7,12,18-19,22H,8-11,13-17H2,1-2H3,(H,32,39)(H,31,33,40)/t18-,22-/m1/s1.
What are the key properties of N-[(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(dimethylamino)ethyl]-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide?
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(dimethylamino)ethyl]-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide has a molecular weight of 555.63 g/mol, XLogP of 2.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(dimethylamino)ethyl]-2-oxoazepan-3-yl]-4-(2-oxo-3H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide is sourced from PubChem (CID 23656922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).