2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide

C26H22F3N5O3S — CID 57334741

IUPAC2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NC2CC2c2ccccc2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C26H22F3N5O3S/c27-26(28,29)20-8-4-5-9-22(20)38(36,37)17-10-11-34(15-17)24-19(14-31-23(13-30)33-24)25(35)32-21-12-18(21)16-6-2-1-3-7-16/h1-9,14,17-18,21H,10-12,15H2,(H,32,35)/t17-,18?,21?/m0/s1
InChIKeyZDTRWLWFWUFTPD-XPQZIERPSA-N
MW541.56 g/mol
LogP3.71
Rot. Bonds6

About 2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide

2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 57334741) has the molecular formula C26H22F3N5O3S and a molecular weight of 541.56 g/mol. Its IUPAC name is 2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID57334741
Molecular FormulaC26H22F3N5O3S
Molecular Weight541.56 g/mol
Exact Mass541.14
IUPAC Name2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NC2CC2c2ccccc2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C26H22F3N5O3S/c27-26(28,29)20-8-4-5-9-22(20)38(36,37)17-10-11-34(15-17)24-19(14-31-23(13-30)33-24)25(35)32-21-12-18(21)16-6-2-1-3-7-16/h1-9,14,17-18,21H,10-12,15H2,(H,32,35)/t17-,18?,21?/m0/s1
InChIKeyZDTRWLWFWUFTPD-XPQZIERPSA-N
XLogP3.71
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 57334741) is 2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide is N#Cc1ncc(C(=O)NC2CC2c2ccccc2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is ZDTRWLWFWUFTPD-XPQZIERPSA-N. The full InChI is InChI=1S/C26H22F3N5O3S/c27-26(28,29)20-8-4-5-9-22(20)38(36,37)17-10-11-34(15-17)24-19(14-31-23(13-30)33-24)25(35)32-21-12-18(21)16-6-2-1-3-7-16/h1-9,14,17-18,21H,10-12,15H2,(H,32,35)/t17-,18?,21?/m0/s1.
What are the key properties of 2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 541.56 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-phenylcyclopropyl)-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 57334741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).