N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C31H36F4N8O2 — CID 138551423

IUPACN-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C5CC5)CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C31H36F4N8O2/c1-19-17-43(7-6-39(19)2)27-14-25(32)22(20-15-36-30(37-16-20)42-10-8-41(9-11-42)21-4-5-21)12-26(27)38-29(45)23-18-40(3)28(44)13-24(23)31(33,34)35/h12-16,18-19,21H,4-11,17H2,1-3H3,(H,38,45)/t19-/m0/s1
InChIKeyLBKYZVYBTXXVCT-IBGZPJMESA-N
MW628.68 g/mol
LogP3.68
Rot. Bonds6

About N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 138551423) has the molecular formula C31H36F4N8O2 and a molecular weight of 628.68 g/mol. Its IUPAC name is N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID138551423
Molecular FormulaC31H36F4N8O2
Molecular Weight628.68 g/mol
Exact Mass628.29
IUPAC NameN-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C5CC5)CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C31H36F4N8O2/c1-19-17-43(7-6-39(19)2)27-14-25(32)22(20-15-36-30(37-16-20)42-10-8-41(9-11-42)21-4-5-21)12-26(27)38-29(45)23-18-40(3)28(44)13-24(23)31(33,34)35/h12-16,18-19,21H,4-11,17H2,1-3H3,(H,38,45)/t19-/m0/s1
InChIKeyLBKYZVYBTXXVCT-IBGZPJMESA-N
XLogP3.68
TPSA89.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500628.68
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 138551423) is N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C5CC5)CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CCN1C.
What is the InChIKey of N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is LBKYZVYBTXXVCT-IBGZPJMESA-N. The full InChI is InChI=1S/C31H36F4N8O2/c1-19-17-43(7-6-39(19)2)27-14-25(32)22(20-15-36-30(37-16-20)42-10-8-41(9-11-42)21-4-5-21)12-26(27)38-29(45)23-18-40(3)28(44)13-24(23)31(33,34)35/h12-16,18-19,21H,4-11,17H2,1-3H3,(H,38,45)/t19-/m0/s1.
What are the key properties of N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 628.68 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 138551423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).