N-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide

C27H28F3N7O2 — CID 171346352

IUPACN-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nc2)cn1
InChIInChI=1S/C27H28F3N7O2/c1-3-25(38)34-23-8-5-18(15-31-23)19-6-9-24(32-16-19)35-26(39)33-21-7-4-20(22(14-21)27(28,29)30)17-37-12-10-36(2)11-13-37/h3-9,14-16H,1,10-13,17H2,2H3,(H,31,34,38)(H2,32,33,35,39)
InChIKeyOCMHCLWENWWXQO-UHFFFAOYSA-N
MW539.56 g/mol
LogP4.68
Rot. Bonds7

About N-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide

N-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide (PubChem CID 171346352) has the molecular formula C27H28F3N7O2 and a molecular weight of 539.56 g/mol. Its IUPAC name is N-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide.

Molecular Properties

Compound NameN-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide
PubChem CID171346352
Molecular FormulaC27H28F3N7O2
Molecular Weight539.56 g/mol
Exact Mass539.23
IUPAC NameN-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nc2)cn1
InChIInChI=1S/C27H28F3N7O2/c1-3-25(38)34-23-8-5-18(15-31-23)19-6-9-24(32-16-19)35-26(39)33-21-7-4-20(22(14-21)27(28,29)30)17-37-12-10-36(2)11-13-37/h3-9,14-16H,1,10-13,17H2,2H3,(H,31,34,38)(H2,32,33,35,39)
InChIKeyOCMHCLWENWWXQO-UHFFFAOYSA-N
XLogP4.68
TPSA102.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.56
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide?
The IUPAC name of N-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide (CID 171346352) is N-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide.
What is the SMILES notation for N-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide?
The canonical SMILES for N-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide is C=CC(=O)Nc1ccc(-c2ccc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nc2)cn1.
What is the InChIKey of N-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide?
The InChIKey is OCMHCLWENWWXQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N7O2/c1-3-25(38)34-23-8-5-18(15-31-23)19-6-9-24(32-16-19)35-26(39)33-21-7-4-20(22(14-21)27(28,29)30)17-37-12-10-36(2)11-13-37/h3-9,14-16H,1,10-13,17H2,2H3,(H,31,34,38)(H2,32,33,35,39).
What are the key properties of N-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide?
N-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide has a molecular weight of 539.56 g/mol, XLogP of 4.68, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[6-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-3-pyridinyl]-2-pyridinyl]prop-2-enamide is sourced from PubChem (CID 171346352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).