N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

C37H40FN7O4 — CID 59190474

IUPACN-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NC1CCC(NC(=O)c2cnn3cccnc23)CC1)c1cc(F)cnc1Oc1cccc(-c2ccc(CCCNCCCO)cc2)c1
InChIInChI=1S/C37H40FN7O4/c38-28-22-32(35(47)43-29-12-14-30(15-13-29)44-36(48)33-24-42-45-19-3-18-40-34(33)45)37(41-23-28)49-31-7-1-6-27(21-31)26-10-8-25(9-11-26)5-2-16-39-17-4-20-46/h1,3,6-11,18-19,21-24,29-30,39,46H,2,4-5,12-17,20H2,(H,43,47)(H,44,48)
InChIKeyCEWABMVOXKHFHP-UHFFFAOYSA-N
MW665.77 g/mol
LogP5.10
Rot. Bonds14

About N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 59190474) has the molecular formula C37H40FN7O4 and a molecular weight of 665.77 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID59190474
Molecular FormulaC37H40FN7O4
Molecular Weight665.77 g/mol
Exact Mass665.31
IUPAC NameN-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESO=C(NC1CCC(NC(=O)c2cnn3cccnc23)CC1)c1cc(F)cnc1Oc1cccc(-c2ccc(CCCNCCCO)cc2)c1
InChIInChI=1S/C37H40FN7O4/c38-28-22-32(35(47)43-29-12-14-30(15-13-29)44-36(48)33-24-42-45-19-3-18-40-34(33)45)37(41-23-28)49-31-7-1-6-27(21-31)26-10-8-25(9-11-26)5-2-16-39-17-4-20-46/h1,3,6-11,18-19,21-24,29-30,39,46H,2,4-5,12-17,20H2,(H,43,47)(H,44,48)
InChIKeyCEWABMVOXKHFHP-UHFFFAOYSA-N
XLogP5.10
TPSA142.77 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.77
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-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-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 59190474) is N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is O=C(NC1CCC(NC(=O)c2cnn3cccnc23)CC1)c1cc(F)cnc1Oc1cccc(-c2ccc(CCCNCCCO)cc2)c1.
What is the InChIKey of N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is CEWABMVOXKHFHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN7O4/c38-28-22-32(35(47)43-29-12-14-30(15-13-29)44-36(48)33-24-42-45-19-3-18-40-34(33)45)37(41-23-28)49-31-7-1-6-27(21-31)26-10-8-25(9-11-26)5-2-16-39-17-4-20-46/h1,3,6-11,18-19,21-24,29-30,39,46H,2,4-5,12-17,20H2,(H,43,47)(H,44,48).
What are the key properties of N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 665.77 g/mol, XLogP of 5.10, 14 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[3-[4-[3-(3-hydroxypropylamino)propyl]phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 59190474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).