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

C35H39F4N7O2 — CID 126644687

IUPAC2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1,1,2,2-tetrafluoroethyl)pyrazol-4-yl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C(F)(F)C(F)F)c5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C35H39F4N7O2/c1-44-13-15-45(16-14-44)20-23-5-9-25(10-6-23)26-11-7-24(8-12-26)22-48-31-4-2-3-30(31)43-33(47)29-17-27(18-41-32(29)40)28-19-42-46(21-28)35(38,39)34(36)37/h5-12,17-19,21,30-31,34H,2-4,13-16,20,22H2,1H3,(H2,40,41)(H,43,47)/t30-,31-/m0/s1
InChIKeyKYYNTCNEKSRYCI-CONSDPRKSA-N
MW665.74 g/mol
LogP5.62
Rot. Bonds11

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

2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1,1,2,2-tetrafluoroethyl)pyrazol-4-yl]pyridine-3-carboxamide (PubChem CID 126644687) has the molecular formula C35H39F4N7O2 and a molecular weight of 665.74 g/mol. Its IUPAC name is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1,1,2,2-tetrafluoroethyl)pyrazol-4-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1,1,2,2-tetrafluoroethyl)pyrazol-4-yl]pyridine-3-carboxamide
PubChem CID126644687
Molecular FormulaC35H39F4N7O2
Molecular Weight665.74 g/mol
Exact Mass665.31
IUPAC Name2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1,1,2,2-tetrafluoroethyl)pyrazol-4-yl]pyridine-3-carboxamide
SMILESCN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C(F)(F)C(F)F)c5)cnc4N)cc3)cc2)CC1
InChIInChI=1S/C35H39F4N7O2/c1-44-13-15-45(16-14-44)20-23-5-9-25(10-6-23)26-11-7-24(8-12-26)22-48-31-4-2-3-30(31)43-33(47)29-17-27(18-41-32(29)40)28-19-42-46(21-28)35(38,39)34(36)37/h5-12,17-19,21,30-31,34H,2-4,13-16,20,22H2,1H3,(H2,40,41)(H,43,47)/t30-,31-/m0/s1
InChIKeyKYYNTCNEKSRYCI-CONSDPRKSA-N
XLogP5.62
TPSA101.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.74
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1,1,2,2-tetrafluoroethyl)pyrazol-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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1,1,2,2-tetrafluoroethyl)pyrazol-4-yl]pyridine-3-carboxamide?
The IUPAC name of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1,1,2,2-tetrafluoroethyl)pyrazol-4-yl]pyridine-3-carboxamide (CID 126644687) is 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1,1,2,2-tetrafluoroethyl)pyrazol-4-yl]pyridine-3-carboxamide.
What is the SMILES notation for 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1,1,2,2-tetrafluoroethyl)pyrazol-4-yl]pyridine-3-carboxamide?
The canonical SMILES for 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1,1,2,2-tetrafluoroethyl)pyrazol-4-yl]pyridine-3-carboxamide is CN1CCN(Cc2ccc(-c3ccc(CO[C@H]4CCC[C@@H]4NC(=O)c4cc(-c5cnn(C(F)(F)C(F)F)c5)cnc4N)cc3)cc2)CC1.
What is the InChIKey of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1,1,2,2-tetrafluoroethyl)pyrazol-4-yl]pyridine-3-carboxamide?
The InChIKey is KYYNTCNEKSRYCI-CONSDPRKSA-N. The full InChI is InChI=1S/C35H39F4N7O2/c1-44-13-15-45(16-14-44)20-23-5-9-25(10-6-23)26-11-7-24(8-12-26)22-48-31-4-2-3-30(31)43-33(47)29-17-27(18-41-32(29)40)28-19-42-46(21-28)35(38,39)34(36)37/h5-12,17-19,21,30-31,34H,2-4,13-16,20,22H2,1H3,(H2,40,41)(H,43,47)/t30-,31-/m0/s1.
What are the key properties of 2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1,1,2,2-tetrafluoroethyl)pyrazol-4-yl]pyridine-3-carboxamide?
2-amino-N-[(1S,2S)-2-[[4-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1,1,2,2-tetrafluoroethyl)pyrazol-4-yl]pyridine-3-carboxamide has a molecular weight of 665.74 g/mol, XLogP of 5.62, 11 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-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]phenyl]methoxy]cyclopentyl]-5-[1-(1,1,2,2-tetrafluoroethyl)pyrazol-4-yl]pyridine-3-carboxamide is sourced from PubChem (CID 126644687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).