N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide

C39H42FN7O3 — CID 59190547

IUPACN-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5cc6ccccn6n5)CC4)c3)cc2)C[C@H](C)N1
InChIInChI=1S/C39H42FN7O3/c1-25-22-46(23-26(2)42-25)24-27-9-11-28(12-10-27)29-6-5-8-34(18-29)50-39-35(19-30(40)21-41-39)37(48)43-31-13-15-32(16-14-31)44-38(49)36-20-33-7-3-4-17-47(33)45-36/h3-12,17-21,25-26,31-32,42H,13-16,22-24H2,1-2H3,(H,43,48)(H,44,49)/t25-,26+,31?,32?
InChIKeyIWFKTDGQARWPEC-QTWQPIHQSA-N
MW675.81 g/mol
LogP5.98
Rot. Bonds9

About N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide

N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide (PubChem CID 59190547) has the molecular formula C39H42FN7O3 and a molecular weight of 675.81 g/mol. Its IUPAC name is N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide
PubChem CID59190547
Molecular FormulaC39H42FN7O3
Molecular Weight675.81 g/mol
Exact Mass675.33
IUPAC NameN-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide
SMILESC[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5cc6ccccn6n5)CC4)c3)cc2)C[C@H](C)N1
InChIInChI=1S/C39H42FN7O3/c1-25-22-46(23-26(2)42-25)24-27-9-11-28(12-10-27)29-6-5-8-34(18-29)50-39-35(19-30(40)21-41-39)37(48)43-31-13-15-32(16-14-31)44-38(49)36-20-33-7-3-4-17-47(33)45-36/h3-12,17-21,25-26,31-32,42H,13-16,22-24H2,1-2H3,(H,43,48)(H,44,49)/t25-,26+,31?,32?
InChIKeyIWFKTDGQARWPEC-QTWQPIHQSA-N
XLogP5.98
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.81
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide?
The IUPAC name of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide (CID 59190547) is N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide.
What is the SMILES notation for N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide?
The canonical SMILES for N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide is C[C@@H]1CN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5cc6ccccn6n5)CC4)c3)cc2)C[C@H](C)N1.
What is the InChIKey of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide?
The InChIKey is IWFKTDGQARWPEC-QTWQPIHQSA-N. The full InChI is InChI=1S/C39H42FN7O3/c1-25-22-46(23-26(2)42-25)24-27-9-11-28(12-10-27)29-6-5-8-34(18-29)50-39-35(19-30(40)21-41-39)37(48)43-31-13-15-32(16-14-31)44-38(49)36-20-33-7-3-4-17-47(33)45-36/h3-12,17-21,25-26,31-32,42H,13-16,22-24H2,1-2H3,(H,43,48)(H,44,49)/t25-,26+,31?,32?.
What are the key properties of N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide?
N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide has a molecular weight of 675.81 g/mol, XLogP of 5.98, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-[4-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyridine-2-carboxamide is sourced from PubChem (CID 59190547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).