cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide

C21H17F6N5O3S — CID 134203410

IUPACcis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide
SMILESO=C(NCc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)F)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17F6N5O3S/c22-12-1-3-14(4-2-12)36(34,35)16-6-5-15(16)19(33)28-7-11-10-32(31-17(11)18(23)24)13-8-29-20(30-9-13)21(25,26)27/h1-4,8-10,15-16,18H,5-7H2,(H,28,33)/t15-,16+/m1/s1
InChIKeyVIKBLYZHPHWKGJ-CVEARBPZSA-N
MW533.45 g/mol
LogP3.63
Rot. Bonds7

About cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide

cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide (PubChem CID 134203410) has the molecular formula C21H17F6N5O3S and a molecular weight of 533.45 g/mol. Its IUPAC name is cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide
PubChem CID134203410
Molecular FormulaC21H17F6N5O3S
Molecular Weight533.45 g/mol
Exact Mass533.10
IUPAC Namecis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide
SMILESO=C(NCc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)F)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H17F6N5O3S/c22-12-1-3-14(4-2-12)36(34,35)16-6-5-15(16)19(33)28-7-11-10-32(31-17(11)18(23)24)13-8-29-20(30-9-13)21(25,26)27/h1-4,8-10,15-16,18H,5-7H2,(H,28,33)/t15-,16+/m1/s1
InChIKeyVIKBLYZHPHWKGJ-CVEARBPZSA-N
XLogP3.63
TPSA106.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
The IUPAC name of cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide (CID 134203410) is cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide.
What is the SMILES notation for cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
The canonical SMILES for cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide is O=C(NCc1cn(-c2cnc(C(F)(F)F)nc2)nc1C(F)F)[C@@H]1CC[C@@H]1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
The InChIKey is VIKBLYZHPHWKGJ-CVEARBPZSA-N. The full InChI is InChI=1S/C21H17F6N5O3S/c22-12-1-3-14(4-2-12)36(34,35)16-6-5-15(16)19(33)28-7-11-10-32(31-17(11)18(23)24)13-8-29-20(30-9-13)21(25,26)27/h1-4,8-10,15-16,18H,5-7H2,(H,28,33)/t15-,16+/m1/s1.
What are the key properties of cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide?
cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide has a molecular weight of 533.45 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2S)-N-[[3-(difluoromethyl)-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-2-(4-fluorophenyl)sulfonylcyclobutane-1-carboxamide is sourced from PubChem (CID 134203410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).