2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

C27H23F3N4O2 — CID 156830454

IUPAC2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H]3COCc4ccccc43)ccc2nc1N
InChIInChI=1S/C27H23F3N4O2/c1-16-10-19-11-17(6-9-23(19)33-25(16)31)26(35)34(13-21-8-7-20(12-32-21)27(28,29)30)24-15-36-14-18-4-2-3-5-22(18)24/h2-12,24H,13-15H2,1H3,(H2,31,33)/t24-/m0/s1
InChIKeyHBWDNPKVEJGPSF-DEOSSOPVSA-N
MW492.50 g/mol
LogP5.45
Rot. Bonds4

About 2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide

2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (PubChem CID 156830454) has the molecular formula C27H23F3N4O2 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
PubChem CID156830454
Molecular FormulaC27H23F3N4O2
Molecular Weight492.50 g/mol
Exact Mass492.18
IUPAC Name2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide
SMILESCc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H]3COCc4ccccc43)ccc2nc1N
InChIInChI=1S/C27H23F3N4O2/c1-16-10-19-11-17(6-9-23(19)33-25(16)31)26(35)34(13-21-8-7-20(12-32-21)27(28,29)30)24-15-36-14-18-4-2-3-5-22(18)24/h2-12,24H,13-15H2,1H3,(H2,31,33)/t24-/m0/s1
InChIKeyHBWDNPKVEJGPSF-DEOSSOPVSA-N
XLogP5.45
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.50
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The IUPAC name of 2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide (CID 156830454) is 2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is Cc1cc2cc(C(=O)N(Cc3ccc(C(F)(F)F)cn3)[C@H]3COCc4ccccc43)ccc2nc1N.
What is the InChIKey of 2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
The InChIKey is HBWDNPKVEJGPSF-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H23F3N4O2/c1-16-10-19-11-17(6-9-23(19)33-25(16)31)26(35)34(13-21-8-7-20(12-32-21)27(28,29)30)24-15-36-14-18-4-2-3-5-22(18)24/h2-12,24H,13-15H2,1H3,(H2,31,33)/t24-/m0/s1.
What are the key properties of 2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide?
2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide has a molecular weight of 492.50 g/mol, XLogP of 5.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(4R)-3,4-dihydro-1H-isochromen-4-yl]-3-methyl-N-[[5-(trifluoromethyl)-2-pyridinyl]methyl]quinoline-6-carboxamide is sourced from PubChem (CID 156830454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).