(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide

C24H20F6N4O3S — CID 134474767

IUPAC(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(C(F)F)CCCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F6N4O3S/c25-15-4-6-17(7-5-15)38(36,37)20-2-1-9-23(20,21(26)27)22(35)32-12-16-10-18(34-13-33-16)14-3-8-19(31-11-14)24(28,29)30/h3-8,10-11,13,20-21H,1-2,9,12H2,(H,32,35)/t20?,23-/m1/s1
InChIKeySCPOCUNCMKTDEQ-GWQXNCQPSA-N
MW558.50 g/mol
LogP4.59
Rot. Bonds7

About (1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide

(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (PubChem CID 134474767) has the molecular formula C24H20F6N4O3S and a molecular weight of 558.50 g/mol. Its IUPAC name is (1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
PubChem CID134474767
Molecular FormulaC24H20F6N4O3S
Molecular Weight558.50 g/mol
Exact Mass558.12
IUPAC Name(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide
SMILESO=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(C(F)F)CCCC1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C24H20F6N4O3S/c25-15-4-6-17(7-5-15)38(36,37)20-2-1-9-23(20,21(26)27)22(35)32-12-16-10-18(34-13-33-16)14-3-8-19(31-11-14)24(28,29)30/h3-8,10-11,13,20-21H,1-2,9,12H2,(H,32,35)/t20?,23-/m1/s1
InChIKeySCPOCUNCMKTDEQ-GWQXNCQPSA-N
XLogP4.59
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.50
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The IUPAC name of (1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide (CID 134474767) is (1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for (1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The canonical SMILES for (1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is O=C(NCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1)[C@]1(C(F)F)CCCC1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
The InChIKey is SCPOCUNCMKTDEQ-GWQXNCQPSA-N. The full InChI is InChI=1S/C24H20F6N4O3S/c25-15-4-6-17(7-5-15)38(36,37)20-2-1-9-23(20,21(26)27)22(35)32-12-16-10-18(34-13-33-16)14-3-8-19(31-11-14)24(28,29)30/h3-8,10-11,13,20-21H,1-2,9,12H2,(H,32,35)/t20?,23-/m1/s1.
What are the key properties of (1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide?
(1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide has a molecular weight of 558.50 g/mol, XLogP of 4.59, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(difluoromethyl)-2-(4-fluorophenyl)sulfonyl-N-[[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 134474767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).