N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

C44H52FN9O2 — CID 71013560

IUPACN-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Nc4cccc(-c5ccc(CN6CCC(N7CCCCC7)CC6)cc5)c4)CC3)cc2n1
InChIInChI=1S/C44H52FN9O2/c1-29-23-30(2)54-41(47-29)26-40(51-54)44(56)50-36-15-13-35(14-16-36)49-43(55)39-25-34(45)27-46-42(39)48-37-8-6-7-33(24-37)32-11-9-31(10-12-32)28-52-21-17-38(18-22-52)53-19-4-3-5-20-53/h6-12,23-27,35-36,38H,3-5,13-22,28H2,1-2H3,(H,46,48)(H,49,55)(H,50,56)
InChIKeyGPXDJNIKZNCZSG-UHFFFAOYSA-N
MW757.96 g/mol
LogP7.21
Rot. Bonds10

About N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide

N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 71013560) has the molecular formula C44H52FN9O2 and a molecular weight of 757.96 g/mol. Its IUPAC name is N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

Compound NameN-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
PubChem CID71013560
Molecular FormulaC44H52FN9O2
Molecular Weight757.96 g/mol
Exact Mass757.42
IUPAC NameN-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide
SMILESCc1cc(C)n2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Nc4cccc(-c5ccc(CN6CCC(N7CCCCC7)CC6)cc5)c4)CC3)cc2n1
InChIInChI=1S/C44H52FN9O2/c1-29-23-30(2)54-41(47-29)26-40(51-54)44(56)50-36-15-13-35(14-16-36)49-43(55)39-25-34(45)27-46-42(39)48-37-8-6-7-33(24-37)32-11-9-31(10-12-32)28-52-21-17-38(18-22-52)53-19-4-3-5-20-53/h6-12,23-27,35-36,38H,3-5,13-22,28H2,1-2H3,(H,46,48)(H,49,55)(H,50,56)
InChIKeyGPXDJNIKZNCZSG-UHFFFAOYSA-N
XLogP7.21
TPSA119.79 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.96
LogP ≤ 57.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The IUPAC name of N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 71013560) is N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide.
What is the SMILES notation for N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The canonical SMILES for N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide is Cc1cc(C)n2nc(C(=O)NC3CCC(NC(=O)c4cc(F)cnc4Nc4cccc(-c5ccc(CN6CCC(N7CCCCC7)CC6)cc5)c4)CC3)cc2n1.
What is the InChIKey of N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
The InChIKey is GPXDJNIKZNCZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52FN9O2/c1-29-23-30(2)54-41(47-29)26-40(51-54)44(56)50-36-15-13-35(14-16-36)49-43(55)39-25-34(45)27-46-42(39)48-37-8-6-7-33(24-37)32-11-9-31(10-12-32)28-52-21-17-38(18-22-52)53-19-4-3-5-20-53/h6-12,23-27,35-36,38H,3-5,13-22,28H2,1-2H3,(H,46,48)(H,49,55)(H,50,56).
What are the key properties of N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide?
N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 757.96 g/mol, XLogP of 7.21, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[5-fluoro-2-[3-[4-[(4-piperidin-1-ylpiperidin-1-yl)methyl]phenyl]anilino]pyridine-3-carbonyl]amino]cyclohexyl]-5,7-dimethylpyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 71013560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).