N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane

C26H33FN4O2S2 — CID 167690112

IUPACN-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane
SMILESCCCn1nc(C)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1.S.S
InChIInChI=1S/C26H29FN4O2.2H2S/c1-5-14-31-25-21(17(4)29-31)22(18-10-12-20(27)13-11-18)23(26(33)30(25)6-2)28-24(32)19-9-7-8-16(3)15-19;;/h7-13,15,22-23H,5-6,14H2,1-4H3,(H,28,32);2*1H2/t22-,23-;;/m0../s1
InChIKeyWUMFYTNLDBJIHP-YPSJUKSRSA-N
MW516.71 g/mol
LogP4.57
Rot. Bonds6

About N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane

N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane (PubChem CID 167690112) has the molecular formula C26H33FN4O2S2 and a molecular weight of 516.71 g/mol. Its IUPAC name is N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane.

Molecular Properties

Compound NameN-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane
PubChem CID167690112
Molecular FormulaC26H33FN4O2S2
Molecular Weight516.71 g/mol
Exact Mass516.20
IUPAC NameN-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane
SMILESCCCn1nc(C)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1.S.S
InChIInChI=1S/C26H29FN4O2.2H2S/c1-5-14-31-25-21(17(4)29-31)22(18-10-12-20(27)13-11-18)23(26(33)30(25)6-2)28-24(32)19-9-7-8-16(3)15-19;;/h7-13,15,22-23H,5-6,14H2,1-4H3,(H,28,32);2*1H2/t22-,23-;;/m0../s1
InChIKeyWUMFYTNLDBJIHP-YPSJUKSRSA-N
XLogP4.57
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.71
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-5-[[3-(trifluoromethyl)benzoyl]amino]-4,5-dihydropyrazolo[5,4-b]pyridin-1-yl]acetate
CID 164940383
N-[(4S,5S)-4-(4-fluorophenyl)-3-methyl-6-oxo-7-(2-oxopropyl)-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 155562252
N-[7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-phenylbenzamide
CID 155424516
N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-iodobenzamide
CID 155424118
N-[(5S,6S)-5-(4-fluorophenyl)-3-methyl-7-oxo-1,2,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12)-dien-6-yl]-3-methylbenzamide;sulfane
CID 167635701
(4S,5S)-7-ethyl-1,4-bis(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
CID 167602793
N-[(4S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(prop-2-ynoxymethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 155424120
N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-1,3-benzothiazole-6-carboxamide
CID 155424191
N-[(4S,5S)-1,4-bis(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide
CID 167242094
N-[4-(4-fluorophenyl)-7-(2-hydroxyethyl)-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
CID 155424247
(4S,5S)-4-(4-fluorophenyl)-3-methyl-5-[2-(3-methylphenyl)-2-oxoethyl]-1-phenyl-7-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one;sulfane
CID 167591071
N-[(4S,5R)-1-butan-2-yl-4-(4-fluorophenyl)-3-methyl-6-oxo-5,7-dihydro-4H-indazol-5-yl]-3-methylbenzamide
CID 167649698

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane?
The IUPAC name of N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane (CID 167690112) is N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane.
What is the SMILES notation for N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane?
The canonical SMILES for N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane is CCCn1nc(C)c2c1N(CC)C(=O)[C@@H](NC(=O)c1cccc(C)c1)[C@H]2c1ccc(F)cc1.S.S.
What is the InChIKey of N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane?
The InChIKey is WUMFYTNLDBJIHP-YPSJUKSRSA-N. The full InChI is InChI=1S/C26H29FN4O2.2H2S/c1-5-14-31-25-21(17(4)29-31)22(18-10-12-20(27)13-11-18)23(26(33)30(25)6-2)28-24(32)19-9-7-8-16(3)15-19;;/h7-13,15,22-23H,5-6,14H2,1-4H3,(H,28,32);2*1H2/t22-,23-;;/m0../s1.
What are the key properties of N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane?
N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane has a molecular weight of 516.71 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-methyl-6-oxo-1-propyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-methylbenzamide;sulfane is sourced from PubChem (CID 167690112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).