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

C37H44FN7O3 — CID 59190479

IUPAC2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(CN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)nn1C
InChIInChI=1S/C37H44FN7O3/c1-23-20-45(21-24(2)40-23)22-26-7-5-8-27(16-26)28-9-6-10-32(17-28)48-37-33(18-29(38)19-39-37)35(46)41-30-11-13-31(14-12-30)42-36(47)34-15-25(3)44(4)43-34/h5-10,15-19,23-24,30-31,40H,11-14,20-22H2,1-4H3,(H,41,46)(H,42,47)/t23-,24+,30?,31?
InChIKeyINVRHWDUKKEWBU-KUPQTGMFSA-N
MW653.80 g/mol
LogP5.38
Rot. Bonds9

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

2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide (PubChem CID 59190479) has the molecular formula C37H44FN7O3 and a molecular weight of 653.80 g/mol. Its IUPAC name is 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide.

Molecular Properties

Compound Name2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
PubChem CID59190479
Molecular FormulaC37H44FN7O3
Molecular Weight653.80 g/mol
Exact Mass653.35
IUPAC Name2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide
SMILESCc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(CN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)nn1C
InChIInChI=1S/C37H44FN7O3/c1-23-20-45(21-24(2)40-23)22-26-7-5-8-27(16-26)28-9-6-10-32(17-28)48-37-33(18-29(38)19-39-37)35(46)41-30-11-13-31(14-12-30)42-36(47)34-15-25(3)44(4)43-34/h5-10,15-19,23-24,30-31,40H,11-14,20-22H2,1-4H3,(H,41,46)(H,42,47)/t23-,24+,30?,31?
InChIKeyINVRHWDUKKEWBU-KUPQTGMFSA-N
XLogP5.38
TPSA113.41 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 55.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
The IUPAC name of 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide (CID 59190479) is 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide.
What is the SMILES notation for 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
The canonical SMILES for 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide is Cc1cc(C(=O)NC2CCC(NC(=O)c3cc(F)cnc3Oc3cccc(-c4cccc(CN5C[C@@H](C)N[C@@H](C)C5)c4)c3)CC2)nn1C.
What is the InChIKey of 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
The InChIKey is INVRHWDUKKEWBU-KUPQTGMFSA-N. The full InChI is InChI=1S/C37H44FN7O3/c1-23-20-45(21-24(2)40-23)22-26-7-5-8-27(16-26)28-9-6-10-32(17-28)48-37-33(18-29(38)19-39-37)35(46)41-30-11-13-31(14-12-30)42-36(47)34-15-25(3)44(4)43-34/h5-10,15-19,23-24,30-31,40H,11-14,20-22H2,1-4H3,(H,41,46)(H,42,47)/t23-,24+,30?,31?.
What are the key properties of 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide?
2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide has a molecular weight of 653.80 g/mol, XLogP of 5.38, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]phenyl]phenoxy]-N-[4-[(1,5-dimethylpyrazole-3-carbonyl)amino]cyclohexyl]-5-fluoropyridine-3-carboxamide is sourced from PubChem (CID 59190479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).