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

C27H23ClF3N5O3S — CID 57334744

IUPACN-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCC2(c3ccc(Cl)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C27H23ClF3N5O3S/c28-18-7-5-17(6-8-18)26(10-11-26)16-34-25(37)20-14-33-23(13-32)35-24(20)36-12-9-19(15-36)40(38,39)22-4-2-1-3-21(22)27(29,30)31/h1-8,14,19H,9-12,15-16H2,(H,34,37)/t19-/m0/s1
InChIKeyNEMROCCFDUYKKK-IBGZPJMESA-N
MW590.03 g/mol
LogP4.53
Rot. Bonds7

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

N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 57334744) has the molecular formula C27H23ClF3N5O3S and a molecular weight of 590.03 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID57334744
Molecular FormulaC27H23ClF3N5O3S
Molecular Weight590.03 g/mol
Exact Mass589.12
IUPAC NameN-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NCC2(c3ccc(Cl)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1
InChIInChI=1S/C27H23ClF3N5O3S/c28-18-7-5-17(6-8-18)26(10-11-26)16-34-25(37)20-14-33-23(13-32)35-24(20)36-12-9-19(15-36)40(38,39)22-4-2-1-3-21(22)27(29,30)31/h1-8,14,19H,9-12,15-16H2,(H,34,37)/t19-/m0/s1
InChIKeyNEMROCCFDUYKKK-IBGZPJMESA-N
XLogP4.53
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.03
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 57334744) is N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide is N#Cc1ncc(C(=O)NCC2(c3ccc(Cl)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3ccccc3C(F)(F)F)C2)n1.
What is the InChIKey of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is NEMROCCFDUYKKK-IBGZPJMESA-N. The full InChI is InChI=1S/C27H23ClF3N5O3S/c28-18-7-5-17(6-8-18)26(10-11-26)16-34-25(37)20-14-33-23(13-32)35-24(20)36-12-9-19(15-36)40(38,39)22-4-2-1-3-21(22)27(29,30)31/h1-8,14,19H,9-12,15-16H2,(H,34,37)/t19-/m0/s1.
What are the key properties of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide?
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 590.03 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 57334744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).