(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide

C28H27F4N5O4S — CID 146385987

IUPAC(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
SMILESCC(F)C(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1
InChIInChI=1S/C28H27F4N5O4S/c1-16(29)26(39)37-15-18-11-22(42(2,40)41)9-10-23(18)24(37)25(38)35-20-12-33-27(34-13-20)36(21-7-8-21)14-17-3-5-19(6-4-17)28(30,31)32/h3-6,9-13,16,21,24H,7-8,14-15H2,1-2H3,(H,35,38)/t16?,24-/m1/s1
InChIKeyYCMIRZVCEYMWAK-OODIQHKMSA-N
MW605.61 g/mol
LogP4.45
Rot. Bonds8

About (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide

(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 146385987) has the molecular formula C28H27F4N5O4S and a molecular weight of 605.61 g/mol. Its IUPAC name is (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
PubChem CID146385987
Molecular FormulaC28H27F4N5O4S
Molecular Weight605.61 g/mol
Exact Mass605.17
IUPAC Name(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
SMILESCC(F)C(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1
InChIInChI=1S/C28H27F4N5O4S/c1-16(29)26(39)37-15-18-11-22(42(2,40)41)9-10-23(18)24(37)25(38)35-20-12-33-27(34-13-20)36(21-7-8-21)14-17-3-5-19(6-4-17)28(30,31)32/h3-6,9-13,16,21,24H,7-8,14-15H2,1-2H3,(H,35,38)/t16?,24-/m1/s1
InChIKeyYCMIRZVCEYMWAK-OODIQHKMSA-N
XLogP4.45
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.61
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (CID 146385987) is (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.
What is the SMILES notation for (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is CC(F)C(=O)N1Cc2cc(S(C)(=O)=O)ccc2[C@@H]1C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1.
What is the InChIKey of (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is YCMIRZVCEYMWAK-OODIQHKMSA-N. The full InChI is InChI=1S/C28H27F4N5O4S/c1-16(29)26(39)37-15-18-11-22(42(2,40)41)9-10-23(18)24(37)25(38)35-20-12-33-27(34-13-20)36(21-7-8-21)14-17-3-5-19(6-4-17)28(30,31)32/h3-6,9-13,16,21,24H,7-8,14-15H2,1-2H3,(H,35,38)/t16?,24-/m1/s1.
What are the key properties of (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 605.61 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(2-fluoropropanoyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 146385987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).