N-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide

C35H32FN7O2 — CID 167834601

IUPACN-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1cc(C)c2c(c1)[C@@H](n1cc(-c3cc(NC(=O)c4cc(-c5cnn(C)c5)nc5c(C)c(C)ccc45)ccc3F)nn1)CCO2
InChIInChI=1S/C35H32FN7O2/c1-19-12-21(3)34-28(13-19)32(10-11-45-34)43-18-31(40-41-43)27-14-24(7-9-29(27)36)38-35(44)26-15-30(23-16-37-42(5)17-23)39-33-22(4)20(2)6-8-25(26)33/h6-9,12-18,32H,10-11H2,1-5H3,(H,38,44)/t32-/m0/s1
InChIKeyQTSKFJFDBAMVCH-YTTGMZPUSA-N
MW601.69 g/mol
LogP6.89
Rot. Bonds5

About N-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide

N-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide (PubChem CID 167834601) has the molecular formula C35H32FN7O2 and a molecular weight of 601.69 g/mol. Its IUPAC name is N-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
PubChem CID167834601
Molecular FormulaC35H32FN7O2
Molecular Weight601.69 g/mol
Exact Mass601.26
IUPAC NameN-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide
SMILESCc1cc(C)c2c(c1)[C@@H](n1cc(-c3cc(NC(=O)c4cc(-c5cnn(C)c5)nc5c(C)c(C)ccc45)ccc3F)nn1)CCO2
InChIInChI=1S/C35H32FN7O2/c1-19-12-21(3)34-28(13-19)32(10-11-45-34)43-18-31(40-41-43)27-14-24(7-9-29(27)36)38-35(44)26-15-30(23-16-37-42(5)17-23)39-33-22(4)20(2)6-8-25(26)33/h6-9,12-18,32H,10-11H2,1-5H3,(H,38,44)/t32-/m0/s1
InChIKeyQTSKFJFDBAMVCH-YTTGMZPUSA-N
XLogP6.89
TPSA99.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.69
LogP ≤ 56.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide?
The IUPAC name of N-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide (CID 167834601) is N-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide.
What is the SMILES notation for N-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide?
The canonical SMILES for N-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide is Cc1cc(C)c2c(c1)[C@@H](n1cc(-c3cc(NC(=O)c4cc(-c5cnn(C)c5)nc5c(C)c(C)ccc45)ccc3F)nn1)CCO2.
What is the InChIKey of N-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide?
The InChIKey is QTSKFJFDBAMVCH-YTTGMZPUSA-N. The full InChI is InChI=1S/C35H32FN7O2/c1-19-12-21(3)34-28(13-19)32(10-11-45-34)43-18-31(40-41-43)27-14-24(7-9-29(27)36)38-35(44)26-15-30(23-16-37-42(5)17-23)39-33-22(4)20(2)6-8-25(26)33/h6-9,12-18,32H,10-11H2,1-5H3,(H,38,44)/t32-/m0/s1.
What are the key properties of N-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide?
N-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide has a molecular weight of 601.69 g/mol, XLogP of 6.89, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-[(4S)-6,8-dimethyl-3,4-dihydro-2H-chromen-4-yl]triazol-4-yl]-4-fluorophenyl]-7,8-dimethyl-2-(1-methylpyrazol-4-yl)quinoline-4-carboxamide is sourced from PubChem (CID 167834601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).