N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide

C28H27ClF3N5O3S — CID 163582315

IUPACN-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESCS(=O)(O)(c1ccccc1C(F)(F)F)[C@H]1CCN(c2nc(C#N)ncc2C(=O)NCC2(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C28H27ClF3N5O3S/c1-41(39,40,23-5-3-2-4-22(23)28(30,31)32)20-10-13-37(16-20)25-21(15-34-24(14-33)36-25)26(38)35-17-27(11-12-27)18-6-8-19(29)9-7-18/h2-9,15,20H,10-13,16-17H2,1H3,(H,35,38)(H,39,40)/t20-/m0/s1
InChIKeyGIOPOUAIOAQSPB-FQEVSTJZSA-N
MW606.07 g/mol
LogP5.04
Rot. Bonds7

About N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide

N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide (PubChem CID 163582315) has the molecular formula C28H27ClF3N5O3S and a molecular weight of 606.07 g/mol. Its IUPAC name is N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
PubChem CID163582315
Molecular FormulaC28H27ClF3N5O3S
Molecular Weight606.07 g/mol
Exact Mass605.15
IUPAC NameN-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide
SMILESCS(=O)(O)(c1ccccc1C(F)(F)F)[C@H]1CCN(c2nc(C#N)ncc2C(=O)NCC2(c3ccc(Cl)cc3)CC2)C1
InChIInChI=1S/C28H27ClF3N5O3S/c1-41(39,40,23-5-3-2-4-22(23)28(30,31)32)20-10-13-37(16-20)25-21(15-34-24(14-33)36-25)26(38)35-17-27(11-12-27)18-6-8-19(29)9-7-18/h2-9,15,20H,10-13,16-17H2,1H3,(H,35,38)(H,39,40)/t20-/m0/s1
InChIKeyGIOPOUAIOAQSPB-FQEVSTJZSA-N
XLogP5.04
TPSA119.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.07
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The IUPAC name of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide (CID 163582315) is N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide.
What is the SMILES notation for N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The canonical SMILES for N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide is CS(=O)(O)(c1ccccc1C(F)(F)F)[C@H]1CCN(c2nc(C#N)ncc2C(=O)NCC2(c3ccc(Cl)cc3)CC2)C1.
What is the InChIKey of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?
The InChIKey is GIOPOUAIOAQSPB-FQEVSTJZSA-N. The full InChI is InChI=1S/C28H27ClF3N5O3S/c1-41(39,40,23-5-3-2-4-22(23)28(30,31)32)20-10-13-37(16-20)25-21(15-34-24(14-33)36-25)26(38)35-17-27(11-12-27)18-6-8-19(29)9-7-18/h2-9,15,20H,10-13,16-17H2,1H3,(H,35,38)(H,39,40)/t20-/m0/s1.
What are the key properties of N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide?
N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide has a molecular weight of 606.07 g/mol, XLogP of 5.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-chlorophenyl)cyclopropyl]methyl]-2-cyano-4-[(3S)-3-[hydroxy-methyl-oxo-[2-(trifluoromethyl)phenyl]-λ6-sulfanyl]pyrrolidin-1-yl]pyrimidine-5-carboxamide is sourced from PubChem (CID 163582315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).