3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride

C24H29Cl2FN4O3S — CID 118305160

IUPAC3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cnn(-c2ccc(F)cc2)c1)c1cccc(C2CC2NC2CCS(O)(O)CC2)c1
InChIInChI=1S/C24H27FN4O3S.2ClH/c25-18-4-6-21(7-5-18)29-15-20(14-26-29)28-24(30)17-3-1-2-16(12-17)22-13-23(22)27-19-8-10-33(31,32)11-9-19;;/h1-7,12,14-15,19,22-23,27,31-32H,8-11,13H2,(H,28,30);2*1H
InChIKeyOFZNVPVBVKCNCO-UHFFFAOYSA-N
MW543.49 g/mol
LogP5.47
Rot. Bonds6

About 3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride

3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride (PubChem CID 118305160) has the molecular formula C24H29Cl2FN4O3S and a molecular weight of 543.49 g/mol. Its IUPAC name is 3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride.

Molecular Properties

Compound Name3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride
PubChem CID118305160
Molecular FormulaC24H29Cl2FN4O3S
Molecular Weight543.49 g/mol
Exact Mass542.13
IUPAC Name3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride
SMILESCl.Cl.O=C(Nc1cnn(-c2ccc(F)cc2)c1)c1cccc(C2CC2NC2CCS(O)(O)CC2)c1
InChIInChI=1S/C24H27FN4O3S.2ClH/c25-18-4-6-21(7-5-18)29-15-20(14-26-29)28-24(30)17-3-1-2-16(12-17)22-13-23(22)27-19-8-10-33(31,32)11-9-19;;/h1-7,12,14-15,19,22-23,27,31-32H,8-11,13H2,(H,28,30);2*1H
InChIKeyOFZNVPVBVKCNCO-UHFFFAOYSA-N
XLogP5.47
TPSA99.41 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.49
LogP ≤ 55.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1-tert-butylpyrazol-4-yl)-3-[2-(oxan-4-ylamino)cyclopropyl]benzamide;dihydrochloride
CID 118305093
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-(oxan-4-ylamino)cyclopropyl]benzamide
CID 118304316
N-[1-(cyclopropylmethyl)pyrazol-4-yl]-3-[(1S,2R)-2-[(1-cyclopropylpiperidin-4-yl)amino]cyclopropyl]benzamide
CID 118304113
3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide;dihydrochloride
CID 118304196
[2-[3-[(1-methylpyrazol-4-yl)carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118305020
3-[2-[(1,1-dioxothian-4-yl)amino]cyclopropyl]-N-(4-pyrimidin-2-ylphenyl)benzamide
CID 118304197
[2-[3-[[1-(cyclopropylmethyl)pyrazol-4-yl]carbamoyl]phenyl]cyclopropyl]carbamic acid
CID 118305146
3-[2-(cyclopropylmethylamino)cyclopropyl]-N-[1-(cyclopropylmethyl)pyrazol-4-yl]benzamide;dihydrochloride
CID 118304420
3-[(1S,2R)-2-(cyclobutylamino)cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide
CID 118304644
3-[2-[(4,4-difluorocyclohexyl)amino]cyclopropyl]-N-(2,5-dimethylpyrazol-3-yl)benzamide;dihydrochloride
CID 118304267
N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(cyclopropylmethylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304511
N-(1-tert-butylpyrazol-4-yl)-3-[(1S,2R)-2-(2,2-dimethylpropylamino)cyclopropyl]benzamide;dihydrochloride
CID 118304229

Frequently Asked Questions

What is the IUPAC name of 3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride?
The IUPAC name of 3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride (CID 118305160) is 3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride.
What is the SMILES notation for 3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride?
The canonical SMILES for 3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride is Cl.Cl.O=C(Nc1cnn(-c2ccc(F)cc2)c1)c1cccc(C2CC2NC2CCS(O)(O)CC2)c1.
What is the InChIKey of 3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride?
The InChIKey is OFZNVPVBVKCNCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN4O3S.2ClH/c25-18-4-6-21(7-5-18)29-15-20(14-26-29)28-24(30)17-3-1-2-16(12-17)22-13-23(22)27-19-8-10-33(31,32)11-9-19;;/h1-7,12,14-15,19,22-23,27,31-32H,8-11,13H2,(H,28,30);2*1H.
What are the key properties of 3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride?
3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride has a molecular weight of 543.49 g/mol, XLogP of 5.47, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[(1,1-dihydroxythian-4-yl)amino]cyclopropyl]-N-[1-(4-fluorophenyl)pyrazol-4-yl]benzamide;dihydrochloride is sourced from PubChem (CID 118305160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).