N-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide

C26H25F4N5O3 — CID 137376957

IUPACN-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(C(N)=O)c(F)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)CCN1C
InChIInChI=1S/C26H25F4N5O3/c1-13-12-35(6-5-34(13)2)22-10-20(28)16(14-3-4-15(25(31)37)19(27)7-14)8-21(22)33-26(38)18-11-32-23(36)9-17(18)24(29)30/h3-4,7-11,13,24H,5-6,12H2,1-2H3,(H2,31,37)(H,32,36)(H,33,38)/t13-/m1/s1
InChIKeyDCQZMFZABSJLNC-CYBMUJFWSA-N
MW531.51 g/mol
LogP3.75
Rot. Bonds6

About N-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide

N-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide (PubChem CID 137376957) has the molecular formula C26H25F4N5O3 and a molecular weight of 531.51 g/mol. Its IUPAC name is N-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide
PubChem CID137376957
Molecular FormulaC26H25F4N5O3
Molecular Weight531.51 g/mol
Exact Mass531.19
IUPAC NameN-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(C(N)=O)c(F)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)CCN1C
InChIInChI=1S/C26H25F4N5O3/c1-13-12-35(6-5-34(13)2)22-10-20(28)16(14-3-4-15(25(31)37)19(27)7-14)8-21(22)33-26(38)18-11-32-23(36)9-17(18)24(29)30/h3-4,7-11,13,24H,5-6,12H2,1-2H3,(H2,31,37)(H,32,36)(H,33,38)/t13-/m1/s1
InChIKeyDCQZMFZABSJLNC-CYBMUJFWSA-N
XLogP3.75
TPSA111.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.51
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide?
The IUPAC name of N-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide (CID 137376957) is N-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(C(N)=O)c(F)c3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)F)CCN1C.
What is the InChIKey of N-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide?
The InChIKey is DCQZMFZABSJLNC-CYBMUJFWSA-N. The full InChI is InChI=1S/C26H25F4N5O3/c1-13-12-35(6-5-34(13)2)22-10-20(28)16(14-3-4-15(25(31)37)19(27)7-14)8-21(22)33-26(38)18-11-32-23(36)9-17(18)24(29)30/h3-4,7-11,13,24H,5-6,12H2,1-2H3,(H2,31,37)(H,32,36)(H,33,38)/t13-/m1/s1.
What are the key properties of N-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide?
N-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide has a molecular weight of 531.51 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-carbamoyl-3-fluorophenyl)-2-[(3R)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-(difluoromethyl)-6-oxo-1H-pyridine-3-carboxamide is sourced from PubChem (CID 137376957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).