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

C29H26F5N5O4S — CID 146385984

IUPAC(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CN(C(=O)[C@@H]1CC1(F)F)[C@H]2C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1
InChIInChI=1S/C29H26F5N5O4S/c1-44(42,43)21-8-9-22-17(10-21)15-39(26(41)23-11-28(23,30)31)24(22)25(40)37-19-12-35-27(36-13-19)38(20-6-7-20)14-16-2-4-18(5-3-16)29(32,33)34/h2-5,8-10,12-13,20,23-24H,6-7,11,14-15H2,1H3,(H,37,40)/t23-,24+/m0/s1
InChIKeyGQBHPOYRQDSDJY-BJKOFHAPSA-N
MW635.62 g/mol
LogP4.75
Rot. Bonds8

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

(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 146385984) has the molecular formula C29H26F5N5O4S and a molecular weight of 635.62 g/mol. Its IUPAC name is (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
PubChem CID146385984
Molecular FormulaC29H26F5N5O4S
Molecular Weight635.62 g/mol
Exact Mass635.16
IUPAC Name(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CN(C(=O)[C@@H]1CC1(F)F)[C@H]2C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1
InChIInChI=1S/C29H26F5N5O4S/c1-44(42,43)21-8-9-22-17(10-21)15-39(26(41)23-11-28(23,30)31)24(22)25(40)37-19-12-35-27(36-13-19)38(20-6-7-20)14-16-2-4-18(5-3-16)29(32,33)34/h2-5,8-10,12-13,20,23-24H,6-7,11,14-15H2,1H3,(H,37,40)/t23-,24+/m0/s1
InChIKeyGQBHPOYRQDSDJY-BJKOFHAPSA-N
XLogP4.75
TPSA112.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.62
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-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-[(1S)-2,2-difluorocyclopropanecarbonyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (CID 146385984) is (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-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-[(1S)-2,2-difluorocyclopropanecarbonyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is CS(=O)(=O)c1ccc2c(c1)CN(C(=O)[C@@H]1CC1(F)F)[C@H]2C(=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-[(1S)-2,2-difluorocyclopropanecarbonyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is GQBHPOYRQDSDJY-BJKOFHAPSA-N. The full InChI is InChI=1S/C29H26F5N5O4S/c1-44(42,43)21-8-9-22-17(10-21)15-39(26(41)23-11-28(23,30)31)24(22)25(40)37-19-12-35-27(36-13-19)38(20-6-7-20)14-16-2-4-18(5-3-16)29(32,33)34/h2-5,8-10,12-13,20,23-24H,6-7,11,14-15H2,1H3,(H,37,40)/t23-,24+/m0/s1.
What are the key properties of (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-[(1S)-2,2-difluorocyclopropanecarbonyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 635.62 g/mol, XLogP of 4.75, 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-[(1S)-2,2-difluorocyclopropanecarbonyl]-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 146385984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).