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

C29H21ClF3N7O — CID 172555284

IUPAC4-amino-7-chloro-N-cyclopropyl-1-methyl-N-[[5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCn1ncc2c(N)nc3cc(Cl)c(C(=O)N(Cc4ccc(C#Cc5ccc(C(F)(F)F)nc5)cn4)C4CC4)cc3c21
InChIInChI=1S/C29H21ClF3N7O/c1-39-26-21-10-20(23(30)11-24(21)38-27(34)22(26)14-37-39)28(41)40(19-7-8-19)15-18-6-4-16(12-35-18)2-3-17-5-9-25(36-13-17)29(31,32)33/h4-6,9-14,19H,7-8,15H2,1H3,(H2,34,38)
InChIKeyMQBIQZCGDGJAEN-UHFFFAOYSA-N
MW575.98 g/mol
LogP5.37
Rot. Bonds4

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

4-amino-7-chloro-N-cyclopropyl-1-methyl-N-[[5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (PubChem CID 172555284) has the molecular formula C29H21ClF3N7O and a molecular weight of 575.98 g/mol. Its IUPAC name is 4-amino-7-chloro-N-cyclopropyl-1-methyl-N-[[5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.

Molecular Properties

Compound Name4-amino-7-chloro-N-cyclopropyl-1-methyl-N-[[5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
PubChem CID172555284
Molecular FormulaC29H21ClF3N7O
Molecular Weight575.98 g/mol
Exact Mass575.14
IUPAC Name4-amino-7-chloro-N-cyclopropyl-1-methyl-N-[[5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide
SMILESCn1ncc2c(N)nc3cc(Cl)c(C(=O)N(Cc4ccc(C#Cc5ccc(C(F)(F)F)nc5)cn4)C4CC4)cc3c21
InChIInChI=1S/C29H21ClF3N7O/c1-39-26-21-10-20(23(30)11-24(21)38-27(34)22(26)14-37-39)28(41)40(19-7-8-19)15-18-6-4-16(12-35-18)2-3-17-5-9-25(36-13-17)29(31,32)33/h4-6,9-14,19H,7-8,15H2,1H3,(H2,34,38)
InChIKeyMQBIQZCGDGJAEN-UHFFFAOYSA-N
XLogP5.37
TPSA102.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.98
LogP ≤ 55.37
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-7-chloro-N-cyclopropyl-1-methyl-N-[[5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?
The IUPAC name of 4-amino-7-chloro-N-cyclopropyl-1-methyl-N-[[5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide (CID 172555284) is 4-amino-7-chloro-N-cyclopropyl-1-methyl-N-[[5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide.
What is the SMILES notation for 4-amino-7-chloro-N-cyclopropyl-1-methyl-N-[[5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?
The canonical SMILES for 4-amino-7-chloro-N-cyclopropyl-1-methyl-N-[[5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is Cn1ncc2c(N)nc3cc(Cl)c(C(=O)N(Cc4ccc(C#Cc5ccc(C(F)(F)F)nc5)cn4)C4CC4)cc3c21.
What is the InChIKey of 4-amino-7-chloro-N-cyclopropyl-1-methyl-N-[[5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?
The InChIKey is MQBIQZCGDGJAEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21ClF3N7O/c1-39-26-21-10-20(23(30)11-24(21)38-27(34)22(26)14-37-39)28(41)40(19-7-8-19)15-18-6-4-16(12-35-18)2-3-17-5-9-25(36-13-17)29(31,32)33/h4-6,9-14,19H,7-8,15H2,1H3,(H2,34,38).
What are the key properties of 4-amino-7-chloro-N-cyclopropyl-1-methyl-N-[[5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide?
4-amino-7-chloro-N-cyclopropyl-1-methyl-N-[[5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide has a molecular weight of 575.98 g/mol, XLogP of 5.37, 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-1-methyl-N-[[5-[2-[6-(trifluoromethyl)-3-pyridinyl]ethynyl]-2-pyridinyl]methyl]pyrazolo[4,5-c]quinoline-8-carboxamide is sourced from PubChem (CID 172555284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).