5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C28H30ClFN6O3 — CID 168927840

About 5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 168927840) has the molecular formula C28H30ClFN6O3 and a molecular weight of 553.04 g/mol. Its IUPAC name is 5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 168927840
• Molecular Formula: C28H30ClFN6O3
• Molecular Weight: 553.04 g/mol
• Exact Mass: 552.21
• IUPAC Name: 5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC1COC.CNc1n[nH]c(C#Cc2cc3ncc(F)c(C4CC4)c3cc2Cl)c1C(N)=O
• InChI: InChI=1S/C19H15ClFN5O.C9H15NO2/c1-23-19-17(18(22)27)14(25-26-19)5-4-10-6-15-11(7-12(10)20)16(9-2-3-9)13(21)8-24-15;1-3-9(11)10-6-4-5-8(10)7-12-2/h6-9H,2-3H2,1H3,(H2,22,27)(H2,23,25,26);3,8H,1,4-7H2,2H3
• InChIKey: FIKPXXLYZWDGEJ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 126.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.04
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 168927840) is 5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1COC.CNc1n[nH]c(C#Cc2cc3ncc(F)c(C4CC4)c3cc2Cl)c1C(N)=O.

What is the InChIKey of 5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The InChIKey is FIKPXXLYZWDGEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClFN5O.C9H15NO2/c1-23-19-17(18(22)27)14(25-26-19)5-4-10-6-15-11(7-12(10)20)16(9-2-3-9)13(21)8-24-15;1-3-9(11)10-6-4-5-8(10)7-12-2/h6-9H,2-3H2,1H3,(H2,22,27)(H2,23,25,26);3,8H,1,4-7H2,2H3.

What are the key properties of 5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 553.04 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(6-chloro-4-cyclopropyl-3-fluoroquinolin-7-yl)ethynyl]-3-(methylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168927840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).