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

C29H28F3N5O5S — CID 146385992

IUPAC(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1(O)CC1)[C@H]2C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1
InChIInChI=1S/C29H28F3N5O5S/c1-43(41,42)22-8-9-23-18(12-22)16-37(26(39)28(40)10-11-28)24(23)25(38)35-20-13-33-27(34-14-20)36(21-6-7-21)15-17-2-4-19(5-3-17)29(30,31)32/h2-5,8-9,12-14,21,24,40H,6-7,10-11,15-16H2,1H3,(H,35,38)/t24-/m1/s1
InChIKeySAMNHVGNQTXWSV-XMMPIXPASA-N
MW615.63 g/mol
LogP3.61
Rot. Bonds8

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

(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (PubChem CID 146385992) has the molecular formula C29H28F3N5O5S and a molecular weight of 615.63 g/mol. Its IUPAC name is (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
PubChem CID146385992
Molecular FormulaC29H28F3N5O5S
Molecular Weight615.63 g/mol
Exact Mass615.18
IUPAC Name(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1(O)CC1)[C@H]2C(=O)Nc1cnc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)nc1
InChIInChI=1S/C29H28F3N5O5S/c1-43(41,42)22-8-9-23-18(12-22)16-37(26(39)28(40)10-11-28)24(23)25(38)35-20-13-33-27(34-14-20)36(21-6-7-21)15-17-2-4-19(5-3-17)29(30,31)32/h2-5,8-9,12-14,21,24,40H,6-7,10-11,15-16H2,1H3,(H,35,38)/t24-/m1/s1
InChIKeySAMNHVGNQTXWSV-XMMPIXPASA-N
XLogP3.61
TPSA132.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.63
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(1-hydroxycyclopropanecarbonyl)-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-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The IUPAC name of (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide (CID 146385992) is (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(1-hydroxycyclopropanecarbonyl)-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-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The canonical SMILES for (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is CS(=O)(=O)c1ccc2c(c1)CN(C(=O)C1(O)CC1)[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-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
The InChIKey is SAMNHVGNQTXWSV-XMMPIXPASA-N. The full InChI is InChI=1S/C29H28F3N5O5S/c1-43(41,42)22-8-9-23-18(12-22)16-37(26(39)28(40)10-11-28)24(23)25(38)35-20-13-33-27(34-14-20)36(21-6-7-21)15-17-2-4-19(5-3-17)29(30,31)32/h2-5,8-9,12-14,21,24,40H,6-7,10-11,15-16H2,1H3,(H,35,38)/t24-/m1/s1.
What are the key properties of (1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide?
(1R)-N-[2-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pyrimidin-5-yl]-2-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide has a molecular weight of 615.63 g/mol, XLogP of 3.61, 8 rotatable bonds, 2 hydrogen bond donors, and 8 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-(1-hydroxycyclopropanecarbonyl)-5-methylsulfonyl-1,3-dihydroisoindole-1-carboxamide is sourced from PubChem (CID 146385992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).