N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

C38H40FN7O5 — CID 90643911

IUPACN-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(O)cc5CN5CCOCC5)c4)CC3)c2n1
InChIInChI=1S/C38H40FN7O5/c1-23-16-24(2)46-35(42-23)34(21-41-46)37(49)44-29-8-6-28(7-9-29)43-36(48)33-19-27(39)20-40-38(33)51-31-5-3-4-25(18-31)32-11-10-30(47)17-26(32)22-45-12-14-50-15-13-45/h3-5,10-11,16-21,28-29,47H,6-9,12-15,22H2,1-2H3,(H,43,48)(H,44,49)
InChIKeyROTBBHWGOYXVOT-UHFFFAOYSA-N
MW693.78 g/mol
LogP5.35
Rot. Bonds9

About N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide

N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 90643911) has the molecular formula C38H40FN7O5 and a molecular weight of 693.78 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
PubChem CID90643911
Molecular FormulaC38H40FN7O5
Molecular Weight693.78 g/mol
Exact Mass693.31
IUPAC NameN-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide
SMILESCc1cc(C)n2ncc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(O)cc5CN5CCOCC5)c4)CC3)c2n1
InChIInChI=1S/C38H40FN7O5/c1-23-16-24(2)46-35(42-23)34(21-41-46)37(49)44-29-8-6-28(7-9-29)43-36(48)33-19-27(39)20-40-38(33)51-31-5-3-4-25(18-31)32-11-10-30(47)17-26(32)22-45-12-14-50-15-13-45/h3-5,10-11,16-21,28-29,47H,6-9,12-15,22H2,1-2H3,(H,43,48)(H,44,49)
InChIKeyROTBBHWGOYXVOT-UHFFFAOYSA-N
XLogP5.35
TPSA143.21 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.78
LogP ≤ 55.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[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-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The IUPAC name of N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 90643911) is N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide.
What is the SMILES notation for N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The canonical SMILES for N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is Cc1cc(C)n2ncc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Oc4cccc(-c5ccc(O)cc5CN5CCOCC5)c4)CC3)c2n1.
What is the InChIKey of N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
The InChIKey is ROTBBHWGOYXVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40FN7O5/c1-23-16-24(2)46-35(42-23)34(21-41-46)37(49)44-29-8-6-28(7-9-29)43-36(48)33-19-27(39)20-40-38(33)51-31-5-3-4-25(18-31)32-11-10-30(47)17-26(32)22-45-12-14-50-15-13-45/h3-5,10-11,16-21,28-29,47H,6-9,12-15,22H2,1-2H3,(H,43,48)(H,44,49).
What are the key properties of N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide?
N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 693.78 g/mol, XLogP of 5.35, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[3-[4-hydroxy-2-(morpholin-4-ylmethyl)phenyl]phenoxy]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 90643911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).