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

C38H41FN8O4 — CID 59190431

IUPACN-[4-[[2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1CN(Cc2cc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5cnn6cccnc56)CC4)c3)ccc2O)C[C@H](C)N1
InChIInChI=1S/C38H41FN8O4/c1-23-20-46(21-24(2)43-23)22-27-15-26(7-12-34(27)48)25-5-3-6-31(16-25)51-38-32(17-28(39)18-41-38)36(49)44-29-8-10-30(11-9-29)45-37(50)33-19-42-47-14-4-13-40-35(33)47/h3-7,12-19,23-24,29-30,43,48H,8-11,20-22H2,1-2H3,(H,44,49)(H,45,50)/t23-,24+,29?,30?
InChIKeyRBTZRQOQOIHKCE-FEUHWDRCSA-N
MW692.80 g/mol
LogP5.08
Rot. Bonds9

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

N-[4-[[2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 59190431) has the molecular formula C38H41FN8O4 and a molecular weight of 692.80 g/mol. Its IUPAC name is N-[4-[[2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID59190431
Molecular FormulaC38H41FN8O4
Molecular Weight692.80 g/mol
Exact Mass692.32
IUPAC NameN-[4-[[2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESC[C@@H]1CN(Cc2cc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5cnn6cccnc56)CC4)c3)ccc2O)C[C@H](C)N1
InChIInChI=1S/C38H41FN8O4/c1-23-20-46(21-24(2)43-23)22-27-15-26(7-12-34(27)48)25-5-3-6-31(16-25)51-38-32(17-28(39)18-41-38)36(49)44-29-8-10-30(11-9-29)45-37(50)33-19-42-47-14-4-13-40-35(33)47/h3-7,12-19,23-24,29-30,43,48H,8-11,20-22H2,1-2H3,(H,44,49)(H,45,50)/t23-,24+,29?,30?
InChIKeyRBTZRQOQOIHKCE-FEUHWDRCSA-N
XLogP5.08
TPSA146.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.80
LogP ≤ 55.08
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[[2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 59190431) is N-[4-[[2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[[2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[[2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is C[C@@H]1CN(Cc2cc(-c3cccc(Oc4ncc(F)cc4C(=O)NC4CCC(NC(=O)c5cnn6cccnc56)CC4)c3)ccc2O)C[C@H](C)N1.
What is the InChIKey of N-[4-[[2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is RBTZRQOQOIHKCE-FEUHWDRCSA-N. The full InChI is InChI=1S/C38H41FN8O4/c1-23-20-46(21-24(2)43-23)22-27-15-26(7-12-34(27)48)25-5-3-6-31(16-25)51-38-32(17-28(39)18-41-38)36(49)44-29-8-10-30(11-9-29)45-37(50)33-19-42-47-14-4-13-40-35(33)47/h3-7,12-19,23-24,29-30,43,48H,8-11,20-22H2,1-2H3,(H,44,49)(H,45,50)/t23-,24+,29?,30?.
What are the key properties of N-[4-[[2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[[2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 692.80 g/mol, XLogP of 5.08, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-[3-[3-[[(3R,5S)-3,5-dimethylpiperazin-1-yl]methyl]-4-hydroxyphenyl]phenoxy]-5-fluoropyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 59190431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).