N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride

C35H42ClF2N7O4 — CID 131730212

About N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride

N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride (PubChem CID 131730212) has the molecular formula C35H42ClF2N7O4 and a molecular weight of 698.22 g/mol. Its IUPAC name is N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride
• PubChem CID: 131730212
• Molecular Formula: C35H42ClF2N7O4
• Molecular Weight: 698.22 g/mol
• Exact Mass: 697.30
• IUPAC Name: N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride
• SMILES: CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)CC5(CC(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1.Cl
• InChI: InChI=1S/C35H41F2N7O4.ClH/c1-42-16-18-43(19-17-42)26-9-14-44(15-10-26)34(47)41-31-21-28(8-13-38-31)48-27-6-7-30(29(37)20-27)40-33(46)23-35(11-12-35)22-32(45)39-25-4-2-24(36)3-5-25;/h2-8,13,20-21,26H,9-12,14-19,22-23H2,1H3,(H,39,45)(H,40,46)(H,38,41,47);1H
• InChIKey: PBZFSBUDLFQRPE-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.22
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride?

The IUPAC name of N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride (CID 131730212) is N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride.

What is the SMILES notation for N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride?

The canonical SMILES for N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride is CN1CCN(C2CCN(C(=O)Nc3cc(Oc4ccc(NC(=O)CC5(CC(=O)Nc6ccc(F)cc6)CC5)c(F)c4)ccn3)CC2)CC1.Cl.

What is the InChIKey of N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride?

The InChIKey is PBZFSBUDLFQRPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41F2N7O4.ClH/c1-42-16-18-43(19-17-42)26-9-14-44(15-10-26)34(47)41-31-21-28(8-13-38-31)48-27-6-7-30(29(37)20-27)40-33(46)23-35(11-12-35)22-32(45)39-25-4-2-24(36)3-5-25;/h2-8,13,20-21,26H,9-12,14-19,22-23H2,1H3,(H,39,45)(H,40,46)(H,38,41,47);1H.

What are the key properties of N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride?

N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride has a molecular weight of 698.22 g/mol, XLogP of 5.96, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[3-fluoro-4-[[2-[1-[2-(4-fluoroanilino)-2-oxoethyl]cyclopropyl]acetyl]amino]phenoxy]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)piperidine-1-carboxamide;hydrochloride is sourced from PubChem (CID 131730212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).