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

C34H33FN6O4 — CID 68547427

IUPACN-[4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)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(CCCO)cc2)c1
InChIInChI=1S/C34H33FN6O4/c35-25-19-29(34(37-20-25)45-28-6-1-5-24(18-28)23-9-7-22(8-10-23)4-2-17-42)32(43)39-26-11-13-27(14-12-26)40-33(44)30-21-38-41-16-3-15-36-31(30)41/h1,3,5-10,15-16,18-21,26-27,42H,2,4,11-14,17H2,(H,39,43)(H,40,44)
InChIKeyXOMYIUSDORYHFC-UHFFFAOYSA-N
MW608.67 g/mol
LogP5.12
Rot. Bonds10

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

N-[4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 68547427) has the molecular formula C34H33FN6O4 and a molecular weight of 608.67 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)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-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID68547427
Molecular FormulaC34H33FN6O4
Molecular Weight608.67 g/mol
Exact Mass608.25
IUPAC NameN-[4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)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(CCCO)cc2)c1
InChIInChI=1S/C34H33FN6O4/c35-25-19-29(34(37-20-25)45-28-6-1-5-24(18-28)23-9-7-22(8-10-23)4-2-17-42)32(43)39-26-11-13-27(14-12-26)40-33(44)30-21-38-41-16-3-15-36-31(30)41/h1,3,5-10,15-16,18-21,26-27,42H,2,4,11-14,17H2,(H,39,43)(H,40,44)
InChIKeyXOMYIUSDORYHFC-UHFFFAOYSA-N
XLogP5.12
TPSA130.74 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.67
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)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-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 68547427) is N-[4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)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-hydroxypropyl)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-hydroxypropyl)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(CCCO)cc2)c1.
What is the InChIKey of N-[4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is XOMYIUSDORYHFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33FN6O4/c35-25-19-29(34(37-20-25)45-28-6-1-5-24(18-28)23-9-7-22(8-10-23)4-2-17-42)32(43)39-26-11-13-27(14-12-26)40-33(44)30-21-38-41-16-3-15-36-31(30)41/h1,3,5-10,15-16,18-21,26-27,42H,2,4,11-14,17H2,(H,39,43)(H,40,44).
What are the key properties of N-[4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 608.67 g/mol, XLogP of 5.12, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[3-[4-(3-hydroxypropyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 68547427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).