2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

C34H40FN7O2 — CID 126644093

IUPAC2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cc2F)CC1
InChIInChI=1S/C34H40FN7O2/c1-40-12-14-42(15-13-40)21-26-11-10-25(17-30(26)35)24-8-6-23(7-9-24)22-44-32-5-3-4-31(32)39-34(43)29-16-27(18-37-33(29)36)28-19-38-41(2)20-28/h6-11,16-20,31-32H,3-5,12-15,21-22H2,1-2H3,(H2,36,37)(H,39,43)/t31-,32-/m0/s1
InChIKeyRURCVBLRSGIHBU-ACHIHNKUSA-N
MW597.74 g/mol
LogP4.49
Rot. Bonds9

About 2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide

2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (PubChem CID 126644093) has the molecular formula C34H40FN7O2 and a molecular weight of 597.74 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
PubChem CID126644093
Molecular FormulaC34H40FN7O2
Molecular Weight597.74 g/mol
Exact Mass597.32
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cc2F)CC1
InChIInChI=1S/C34H40FN7O2/c1-40-12-14-42(15-13-40)21-26-11-10-25(17-30(26)35)24-8-6-23(7-9-24)22-44-32-5-3-4-31(32)39-34(43)29-16-27(18-37-33(29)36)28-19-38-41(2)20-28/h6-11,16-20,31-32H,3-5,12-15,21-22H2,1-2H3,(H2,36,37)(H,39,43)/t31-,32-/m0/s1
InChIKeyRURCVBLRSGIHBU-ACHIHNKUSA-N
XLogP4.49
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.74
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide (CID 126644093) is 2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C)c5)cnc4N)cc3)cc2F)CC1.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
The InChIKey is RURCVBLRSGIHBU-ACHIHNKUSA-N. The full InChI is InChI=1S/C34H40FN7O2/c1-40-12-14-42(15-13-40)21-26-11-10-25(17-30(26)35)24-8-6-23(7-9-24)22-44-32-5-3-4-31(32)39-34(43)29-16-27(18-37-33(29)36)28-19-38-41(2)20-28/h6-11,16-20,31-32H,3-5,12-15,21-22H2,1-2H3,(H2,36,37)(H,39,43)/t31-,32-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide has a molecular weight of 597.74 g/mol, XLogP of 4.49, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[(1S,2S)-2-[[4-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-(1-methylpyrazol-4-yl)pyridine-3-carboxamide is sourced from PubChem (CID 126644093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).