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

C25H20Cl2FN5O3S — CID 57334594

IUPAC2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NC2(c3ccc(F)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1
InChIInChI=1S/C25H20Cl2FN5O3S/c26-19-2-1-3-20(22(19)27)37(35,36)17-8-11-33(14-17)23-18(13-30-21(12-29)31-23)24(34)32-25(9-10-25)15-4-6-16(28)7-5-15/h1-7,13,17H,8-11,14H2,(H,32,34)/t17-/m0/s1
InChIKeySYVITFRBDGDFCI-KRWDZBQOSA-N
MW560.44 g/mol
LogP4.27
Rot. Bonds6

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

2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide (PubChem CID 57334594) has the molecular formula C25H20Cl2FN5O3S and a molecular weight of 560.44 g/mol. Its IUPAC name is 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide
PubChem CID57334594
Molecular FormulaC25H20Cl2FN5O3S
Molecular Weight560.44 g/mol
Exact Mass559.06
IUPAC Name2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide
SMILESN#Cc1ncc(C(=O)NC2(c3ccc(F)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1
InChIInChI=1S/C25H20Cl2FN5O3S/c26-19-2-1-3-20(22(19)27)37(35,36)17-8-11-33(14-17)23-18(13-30-21(12-29)31-23)24(34)32-25(9-10-25)15-4-6-16(28)7-5-15/h1-7,13,17H,8-11,14H2,(H,32,34)/t17-/m0/s1
InChIKeySYVITFRBDGDFCI-KRWDZBQOSA-N
XLogP4.27
TPSA116.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.44
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide (CID 57334594) is 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide is N#Cc1ncc(C(=O)NC2(c3ccc(F)cc3)CC2)c(N2CC[C@H](S(=O)(=O)c3cccc(Cl)c3Cl)C2)n1.
What is the InChIKey of 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide?
The InChIKey is SYVITFRBDGDFCI-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H20Cl2FN5O3S/c26-19-2-1-3-20(22(19)27)37(35,36)17-8-11-33(14-17)23-18(13-30-21(12-29)31-23)24(34)32-25(9-10-25)15-4-6-16(28)7-5-15/h1-7,13,17H,8-11,14H2,(H,32,34)/t17-/m0/s1.
What are the key properties of 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide?
2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide has a molecular weight of 560.44 g/mol, XLogP of 4.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-4-[(3S)-3-(2,3-dichlorophenyl)sulfonylpyrrolidin-1-yl]-N-[1-(4-fluorophenyl)cyclopropyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 57334594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).