5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

C27H31F2N7O4 — CID 162380770

About 5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one

5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 162380770) has the molecular formula C27H31F2N7O4 and a molecular weight of 555.59 g/mol. Its IUPAC name is 5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• PubChem CID: 162380770
• Molecular Formula: C27H31F2N7O4
• Molecular Weight: 555.59 g/mol
• Exact Mass: 555.24
• IUPAC Name: 5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCCC1COC.NC(=O)c1c(NCCO)n[nH]c1C#Cc1c(F)cc2c(ncn2C2CC2)c1F
• InChI: InChI=1S/C18H16F2N6O2.C9H15NO2/c19-11-7-13-16(23-8-26(13)9-1-2-9)15(20)10(11)3-4-12-14(17(21)28)18(25-24-12)22-5-6-27;1-3-9(11)10-6-4-5-8(10)7-12-2/h7-9,27H,1-2,5-6H2,(H2,21,28)(H2,22,24,25);3,8H,1,4-7H2,2H3
• InChIKey: JGFCOEJCBCLULS-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 151.39 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.59
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one?

The IUPAC name of 5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one (CID 162380770) is 5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCCC1COC.NC(=O)c1c(NCCO)n[nH]c1C#Cc1c(F)cc2c(ncn2C2CC2)c1F.

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

The InChIKey is JGFCOEJCBCLULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F2N6O2.C9H15NO2/c19-11-7-13-16(23-8-26(13)9-1-2-9)15(20)10(11)3-4-12-14(17(21)28)18(25-24-12)22-5-6-27;1-3-9(11)10-6-4-5-8(10)7-12-2/h7-9,27H,1-2,5-6H2,(H2,21,28)(H2,22,24,25);3,8H,1,4-7H2,2H3.

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

5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 555.59 g/mol, XLogP of 2.09, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-cyclopropyl-4,6-difluorobenzimidazol-5-yl)ethynyl]-3-(2-hydroxyethylamino)-1H-pyrazole-4-carboxamide;1-[2-(methoxymethyl)pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 162380770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).