4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide

C27H21FN6OS — CID 172555289

IUPAC4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCn1ncc2c(N)nc3cc(F)c(C(=O)N(Cc4ccc(C#Cc5ccsc5)cn4)C4CC4)cc3c21
InChIInChI=1S/C27H21FN6OS/c1-33-25-21-10-20(23(28)11-24(21)32-26(29)22(25)13-31-33)27(35)34(19-6-7-19)14-18-5-4-16(12-30-18)2-3-17-8-9-36-15-17/h4-5,8-13,15,19H,6-7,14H2,1H3,(H2,29,32)
InChIKeyGPSWITOYHXVBLL-UHFFFAOYSA-N
MW496.57 g/mol
LogP4.50
Rot. Bonds4

About 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide

4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 172555289) has the molecular formula C27H21FN6OS and a molecular weight of 496.57 g/mol. Its IUPAC name is 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID172555289
Molecular FormulaC27H21FN6OS
Molecular Weight496.57 g/mol
Exact Mass496.15
IUPAC Name4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCn1ncc2c(N)nc3cc(F)c(C(=O)N(Cc4ccc(C#Cc5ccsc5)cn4)C4CC4)cc3c21
InChIInChI=1S/C27H21FN6OS/c1-33-25-21-10-20(23(28)11-24(21)32-26(29)22(25)13-31-33)27(35)34(19-6-7-19)14-18-5-4-16(12-30-18)2-3-17-8-9-36-15-17/h4-5,8-13,15,19H,6-7,14H2,1H3,(H2,29,32)
InChIKeyGPSWITOYHXVBLL-UHFFFAOYSA-N
XLogP4.50
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.57
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (CID 172555289) is 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is Cn1ncc2c(N)nc3cc(F)c(C(=O)N(Cc4ccc(C#Cc5ccsc5)cn4)C4CC4)cc3c21.
What is the InChIKey of 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is GPSWITOYHXVBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21FN6OS/c1-33-25-21-10-20(23(28)11-24(21)32-26(29)22(25)13-31-33)27(35)34(19-6-7-19)14-18-5-4-16(12-30-18)2-3-17-8-9-36-15-17/h4-5,8-13,15,19H,6-7,14H2,1H3,(H2,29,32).
What are the key properties of 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 496.57 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-cyclopropyl-7-fluoro-1-methyl-N-[[5-(2-thiophen-3-ylethynyl)-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 172555289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).