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

C26H21F4N5O3S — CID 57334593

IUPAC2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NC2(c3ccc(F)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C26H21F4N5O3S/c27-17-7-5-16(6-8-17)25(10-11-25)34-24(36)19-14-32-22(13-31)33-23(19)35-12-9-18(15-35)39(37,38)21-4-2-1-3-20(21)26(28,29)30/h1-8,14,18H,9-12,15H2,(H,34,36)/t18-/m0/s1
InChIKeyMDXOOENPDHXKAZ-SFHVURJKSA-N
MW559.55 g/mol
LogP3.98
Rot. Bonds6

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

2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 57334593) has the molecular formula C26H21F4N5O3S and a molecular weight of 559.55 g/mol. Its IUPAC name is 2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID57334593
Molecular FormulaC26H21F4N5O3S
Molecular Weight559.55 g/mol
Exact Mass559.13
IUPAC Name2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NC2(c3ccc(F)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C26H21F4N5O3S/c27-17-7-5-16(6-8-17)25(10-11-25)34-24(36)19-14-32-22(13-31)33-23(19)35-12-9-18(15-35)39(37,38)21-4-2-1-3-20(21)26(28,29)30/h1-8,14,18H,9-12,15H2,(H,34,36)/t18-/m0/s1
InChIKeyMDXOOENPDHXKAZ-SFHVURJKSA-N
XLogP3.98
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.55
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of 2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 57334593) is 2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide is N#Cc1ncc(C(=O)NC2(c3ccc(F)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of 2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is MDXOOENPDHXKAZ-SFHVURJKSA-N. The full InChI is InChI=1S/C26H21F4N5O3S/c27-17-7-5-16(6-8-17)25(10-11-25)34-24(36)19-14-32-22(13-31)33-23(19)35-12-9-18(15-35)39(37,38)21-4-2-1-3-20(21)26(28,29)30/h1-8,14,18H,9-12,15H2,(H,34,36)/t18-/m0/s1.
What are the key properties of 2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 559.55 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[1-(4-fluorophenyl)cyclopropyl]-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 57334593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).