4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide

C29H23ClFN7O — CID 172555376

IUPAC4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCc1ccc(C#Cc2ccc(CN(C(=O)c3cc4c(cc3Cl)nc(N)c3cnn(C)c34)C3CC3)nc2)c(F)n1
InChIInChI=1S/C29H23ClFN7O/c1-16-3-6-18(27(31)35-16)7-4-17-5-8-19(33-13-17)15-38(20-9-10-20)29(39)21-11-22-25(12-24(21)30)36-28(32)23-14-34-37(2)26(22)23/h3,5-6,8,11-14,20H,9-10,15H2,1-2H3,(H2,32,36)
InChIKeyOIBQHPWZTGUHPL-UHFFFAOYSA-N
MW540.00 g/mol
LogP4.80
Rot. Bonds4

About 4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 172555376) has the molecular formula C29H23ClFN7O and a molecular weight of 540.00 g/mol. Its IUPAC name is 4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID172555376
Molecular FormulaC29H23ClFN7O
Molecular Weight540.00 g/mol
Exact Mass539.16
IUPAC Name4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCc1ccc(C#Cc2ccc(CN(C(=O)c3cc4c(cc3Cl)nc(N)c3cnn(C)c34)C3CC3)nc2)c(F)n1
InChIInChI=1S/C29H23ClFN7O/c1-16-3-6-18(27(31)35-16)7-4-17-5-8-19(33-13-17)15-38(20-9-10-20)29(39)21-11-22-25(12-24(21)30)36-28(32)23-14-34-37(2)26(22)23/h3,5-6,8,11-14,20H,9-10,15H2,1-2H3,(H2,32,36)
InChIKeyOIBQHPWZTGUHPL-UHFFFAOYSA-N
XLogP4.80
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.00
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-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 4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide (CID 172555376) is 4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide is Cc1ccc(C#Cc2ccc(CN(C(=O)c3cc4c(cc3Cl)nc(N)c3cnn(C)c34)C3CC3)nc2)c(F)n1.
What is the InChIKey of 4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is OIBQHPWZTGUHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23ClFN7O/c1-16-3-6-18(27(31)35-16)7-4-17-5-8-19(33-13-17)15-38(20-9-10-20)29(39)21-11-22-25(12-24(21)30)36-28(32)23-14-34-37(2)26(22)23/h3,5-6,8,11-14,20H,9-10,15H2,1-2H3,(H2,32,36).
What are the key properties of 4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 540.00 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-7-chloro-N-cyclopropyl-N-[[5-[2-(2-fluoro-6-methyl-3-pyridinyl)ethynyl]-2-pyridinyl]methyl]-1-methylpyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 172555376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).