N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide

C31H34F5N7O — CID 138551419

IUPACN-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C5CC5)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C31H34F5N7O/c1-19-18-43(8-7-40(19)2)28-15-26(33)24(14-27(28)39-29(44)23-6-3-21(32)13-25(23)31(34,35)36)20-16-37-30(38-17-20)42-11-9-41(10-12-42)22-4-5-22/h3,6,13-17,19,22H,4-5,7-12,18H2,1-2H3,(H,39,44)/t19-/m0/s1
InChIKeyJAYSDHKFQZMPHP-IBGZPJMESA-N
MW615.65 g/mol
LogP5.12
Rot. Bonds6

About N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide

N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide (PubChem CID 138551419) has the molecular formula C31H34F5N7O and a molecular weight of 615.65 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]-4-fluoro-2-(trifluoromethyl)benzamide.

Molecular Properties

Compound NameN-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
PubChem CID138551419
Molecular FormulaC31H34F5N7O
Molecular Weight615.65 g/mol
Exact Mass615.27
IUPAC NameN-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide
SMILESC[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C5CC5)CC4)nc3)cc2NC(=O)c2ccc(F)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C31H34F5N7O/c1-19-18-43(8-7-40(19)2)28-15-26(33)24(14-27(28)39-29(44)23-6-3-21(32)13-25(23)31(34,35)36)20-16-37-30(38-17-20)42-11-9-41(10-12-42)22-4-5-22/h3,6,13-17,19,22H,4-5,7-12,18H2,1-2H3,(H,39,44)/t19-/m0/s1
InChIKeyJAYSDHKFQZMPHP-IBGZPJMESA-N
XLogP5.12
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.65
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide with MolForge

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Related Compounds

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Aminopyrimidine amide, 16
CID 16116847
Aminopyrimidine amide urea, 23b
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Aminopyrimidine amide, 18
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Aminopyrimidine amide, 13b
CID 16118737
4-methyl-N~3~-(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)-N~1~-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 24823586
2-methyl-N-{4-methyl-3-[(2-{[4-(4-methylpiperazin-1-yl)phenyl]amino}pyrimidin-5-yl)carbamoyl]phenyl}-3-(trifluoromethyl)benzamide
CID 24823590
2-methyl-N-[2-({3-[2-(prop-2-enamido)acetamido]phenyl}amino)pyrimidin-5-yl]-5-[3-(trifluoromethyl)benzamido]benzamide
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CID 11627419

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]-4-fluoro-2-(trifluoromethyl)benzamide?
The IUPAC name of N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide (CID 138551419) is N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide.
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]-4-fluoro-2-(trifluoromethyl)benzamide?
The canonical SMILES for N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C5CC5)CC4)nc3)cc2NC(=O)c2ccc(F)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]-4-fluoro-2-(trifluoromethyl)benzamide?
The InChIKey is JAYSDHKFQZMPHP-IBGZPJMESA-N. The full InChI is InChI=1S/C31H34F5N7O/c1-19-18-43(8-7-40(19)2)28-15-26(33)24(14-27(28)39-29(44)23-6-3-21(32)13-25(23)31(34,35)36)20-16-37-30(38-17-20)42-11-9-41(10-12-42)22-4-5-22/h3,6,13-17,19,22H,4-5,7-12,18H2,1-2H3,(H,39,44)/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]-4-fluoro-2-(trifluoromethyl)benzamide?
N-[5-[2-(4-cyclopropylpiperazin-1-yl)pyrimidin-5-yl]-2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluorophenyl]-4-fluoro-2-(trifluoromethyl)benzamide has a molecular weight of 615.65 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 7 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]-4-fluoro-2-(trifluoromethyl)benzamide is sourced from PubChem (CID 138551419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).