(1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide

C26H25F3N4O3S — CID 146385971

IUPAC(1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CN[C@H]2C(=O)Nc1ccc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)cn1
InChIInChI=1S/C26H25F3N4O3S/c1-37(35,36)21-9-10-22-17(12-21)13-31-24(22)25(34)32-23-11-8-20(14-30-23)33(19-6-7-19)15-16-2-4-18(5-3-16)26(27,28)29/h2-5,8-12,14,19,24,31H,6-7,13,15H2,1H3,(H,30,32,34)/t24-/m1/s1
InChIKeyYPXWVBPMRYNLRV-XMMPIXPASA-N
MW530.57 g/mol
LogP4.46
Rot. Bonds7

About (1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide

(1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide (PubChem CID 146385971) has the molecular formula C26H25F3N4O3S and a molecular weight of 530.57 g/mol. Its IUPAC name is (1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide.

Molecular Properties

Compound Name(1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide
PubChem CID146385971
Molecular FormulaC26H25F3N4O3S
Molecular Weight530.57 g/mol
Exact Mass530.16
IUPAC Name(1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide
SMILESCS(=O)(=O)c1ccc2c(c1)CN[C@H]2C(=O)Nc1ccc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)cn1
InChIInChI=1S/C26H25F3N4O3S/c1-37(35,36)21-9-10-22-17(12-21)13-31-24(22)25(34)32-23-11-8-20(14-30-23)33(19-6-7-19)15-16-2-4-18(5-3-16)26(27,28)29/h2-5,8-12,14,19,24,31H,6-7,13,15H2,1H3,(H,30,32,34)/t24-/m1/s1
InChIKeyYPXWVBPMRYNLRV-XMMPIXPASA-N
XLogP4.46
TPSA91.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.57
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide?
The IUPAC name of (1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide (CID 146385971) is (1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide.
What is the SMILES notation for (1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide?
The canonical SMILES for (1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide is CS(=O)(=O)c1ccc2c(c1)CN[C@H]2C(=O)Nc1ccc(N(Cc2ccc(C(F)(F)F)cc2)C2CC2)cn1.
What is the InChIKey of (1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide?
The InChIKey is YPXWVBPMRYNLRV-XMMPIXPASA-N. The full InChI is InChI=1S/C26H25F3N4O3S/c1-37(35,36)21-9-10-22-17(12-21)13-31-24(22)25(34)32-23-11-8-20(14-30-23)33(19-6-7-19)15-16-2-4-18(5-3-16)26(27,28)29/h2-5,8-12,14,19,24,31H,6-7,13,15H2,1H3,(H,30,32,34)/t24-/m1/s1.
What are the key properties of (1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide?
(1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide has a molecular weight of 530.57 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[5-[cyclopropyl-[[4-(trifluoromethyl)phenyl]methyl]amino]-2-pyridinyl]-5-methylsulfonyl-2,3-dihydro-1H-isoindole-1-carboxamide is sourced from PubChem (CID 146385971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).