N-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide

C46H60FN7O4 — CID 90436098

IUPACN-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCCCN1CCN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)CCCC4CCC(NC(=O)c5cc(C)n(C)n5)CC4)c3)c(CN3CCOCC3)c2)CC1
InChIInChI=1S/C46H60FN7O4/c1-4-17-52-18-20-53(21-19-52)31-35-13-16-41(37(27-35)32-54-22-24-57-25-23-54)36-8-6-9-40(28-36)58-46-42(29-38(47)30-48-46)44(55)10-5-7-34-11-14-39(15-12-34)49-45(56)43-26-33(2)51(3)50-43/h6,8-9,13,16,26-30,34,39H,4-5,7,10-12,14-15,17-25,31-32H2,1-3H3,(H,49,56)
InChIKeyFETSGXZQDDORKU-UHFFFAOYSA-N
MW794.03 g/mol
LogP7.42
Rot. Bonds16

About N-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide

N-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide (PubChem CID 90436098) has the molecular formula C46H60FN7O4 and a molecular weight of 794.03 g/mol. Its IUPAC name is N-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide
PubChem CID90436098
Molecular FormulaC46H60FN7O4
Molecular Weight794.03 g/mol
Exact Mass793.47
IUPAC NameN-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide
SMILESCCCN1CCN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)CCCC4CCC(NC(=O)c5cc(C)n(C)n5)CC4)c3)c(CN3CCOCC3)c2)CC1
InChIInChI=1S/C46H60FN7O4/c1-4-17-52-18-20-53(21-19-52)31-35-13-16-41(37(27-35)32-54-22-24-57-25-23-54)36-8-6-9-40(28-36)58-46-42(29-38(47)30-48-46)44(55)10-5-7-34-11-14-39(15-12-34)49-45(56)43-26-33(2)51(3)50-43/h6,8-9,13,16,26-30,34,39H,4-5,7,10-12,14-15,17-25,31-32H2,1-3H3,(H,49,56)
InChIKeyFETSGXZQDDORKU-UHFFFAOYSA-N
XLogP7.42
TPSA105.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.03
LogP ≤ 57.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze N-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide?
The IUPAC name of N-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide (CID 90436098) is N-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide.
What is the SMILES notation for N-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide?
The canonical SMILES for N-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide is CCCN1CCN(Cc2ccc(-c3cccc(Oc4ncc(F)cc4C(=O)CCCC4CCC(NC(=O)c5cc(C)n(C)n5)CC4)c3)c(CN3CCOCC3)c2)CC1.
What is the InChIKey of N-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide?
The InChIKey is FETSGXZQDDORKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H60FN7O4/c1-4-17-52-18-20-53(21-19-52)31-35-13-16-41(37(27-35)32-54-22-24-57-25-23-54)36-8-6-9-40(28-36)58-46-42(29-38(47)30-48-46)44(55)10-5-7-34-11-14-39(15-12-34)49-45(56)43-26-33(2)51(3)50-43/h6,8-9,13,16,26-30,34,39H,4-5,7,10-12,14-15,17-25,31-32H2,1-3H3,(H,49,56).
What are the key properties of N-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide?
N-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide has a molecular weight of 794.03 g/mol, XLogP of 7.42, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[5-fluoro-2-[3-[2-(morpholin-4-ylmethyl)-4-[(4-propylpiperazin-1-yl)methyl]phenyl]phenoxy]-3-pyridinyl]-4-oxobutyl]cyclohexyl]-1,5-dimethylpyrazole-3-carboxamide is sourced from PubChem (CID 90436098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).