CID 68741617

C26H29F5KN6O4 — CID 68741617

IUPAC—
SMILESO.O=C1[C@H](NC(=O)N2CCCCC2n2c(=O)[nH]c3ncccc32)CC[C@@H](c2cccc(F)c2F)CN1CC(F)(F)F.[K]
InChIInChI=1S/C26H27F5N6O3.K.H2O/c27-17-6-3-5-16(21(17)28)15-9-10-18(23(38)35(13-15)14-26(29,30)31)33-24(39)36-12-2-1-8-20(36)37-19-7-4-11-32-22(19)34-25(37)40;;/h3-7,11,15,18,20H,1-2,8-10,12-14H2,(H,33,39)(H,32,34,40);;1H2/t15-,18-,20?;;/m1../s1
InChIKeyVJOSWUFQKWBNKP-CHZHSIDBSA-N
MW623.64 g/mol
LogP2.83
Rot. Bonds4

About CID 68741617

CID 68741617 (PubChem CID 68741617) has the molecular formula C26H29F5KN6O4 and a molecular weight of 623.64 g/mol.

Molecular Properties

Compound NameCID 68741617
PubChem CID68741617
Molecular FormulaC26H29F5KN6O4
Molecular Weight623.64 g/mol
Exact Mass623.18
IUPAC Name—
SMILESO.O=C1[C@H](NC(=O)N2CCCCC2n2c(=O)[nH]c3ncccc32)CC[C@@H](c2cccc(F)c2F)CN1CC(F)(F)F.[K]
InChIInChI=1S/C26H27F5N6O3.K.H2O/c27-17-6-3-5-16(21(17)28)15-9-10-18(23(38)35(13-15)14-26(29,30)31)33-24(39)36-12-2-1-8-20(36)37-19-7-4-11-32-22(19)34-25(37)40;;/h3-7,11,15,18,20H,1-2,8-10,12-14H2,(H,33,39)(H,32,34,40);;1H2/t15-,18-,20?;;/m1../s1
InChIKeyVJOSWUFQKWBNKP-CHZHSIDBSA-N
XLogP2.83
TPSA134.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500623.64
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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Crenigacestat
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N-{(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(methylsulfonyl)ethyl]-2-oxoazepan-3-yl}-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11192602
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-methoxyethyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11364735
N-[(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-(pyridin-2-ylmethyl)azepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11387595
N-{(3R,6S)-6-(2,3-difluorophenyl)-1-[2-(methylthio)ethyl]-2-oxoazepan-3-yl}-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11432931
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-[1-(trifluoromethyl)cyclopropyl]-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 11520007
N-[(6S,9R)-6-(2,3-difluorophenyl)-3-(2,2,2-trifluoroethyl)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-9-yl]-2-oxospiro[1H-pyrrolo[2,3-b]pyridine-3,4'-piperidine]-1'-carboxamide
CID 54587752
CID 124660563
CID 124660563
N-[(3R,6S)-1-(2,2-difluoroethyl)-6-(2,3-difluorophenyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 11284233
N-{(3R,6S)-6-(2,3-difluorophenyl)-2-oxo-1-[2-(trifluoromethoxy)ethyl]azepan-3-yl}-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 23656921
N-[(3R,6S)-6-(2,3-difluorophenyl)-1-(2-morpholin-4-ylethyl)-2-oxoazepan-3-yl]-4-(2-oxo-2,3-dihydro-1H-imidazo[4,5-b]pyridin-1-yl)piperidine-1-carboxamide
CID 23657089

Frequently Asked Questions

What is the IUPAC name of CID 68741617?
The IUPAC name of CID 68741617 (CID 68741617) is not available.
What is the SMILES notation for CID 68741617?
The canonical SMILES for CID 68741617 is O.O=C1[C@H](NC(=O)N2CCCCC2n2c(=O)[nH]c3ncccc32)CC[C@@H](c2cccc(F)c2F)CN1CC(F)(F)F.[K].
What is the InChIKey of CID 68741617?
The InChIKey is VJOSWUFQKWBNKP-CHZHSIDBSA-N. The full InChI is InChI=1S/C26H27F5N6O3.K.H2O/c27-17-6-3-5-16(21(17)28)15-9-10-18(23(38)35(13-15)14-26(29,30)31)33-24(39)36-12-2-1-8-20(36)37-19-7-4-11-32-22(19)34-25(37)40;;/h3-7,11,15,18,20H,1-2,8-10,12-14H2,(H,33,39)(H,32,34,40);;1H2/t15-,18-,20?;;/m1../s1.
What are the key properties of CID 68741617?
CID 68741617 has a molecular weight of 623.64 g/mol, XLogP of 2.83, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 68741617 is sourced from PubChem (CID 68741617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).