N-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

C28H26F5N5O2 — CID 137376327

IUPACN-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3c(F)ccc(C#N)c3F)ccc2N2C[C@@H](C)N(C)[C@@H](C)C2)cn1
InChIInChI=1S/C28H26F5N5O2/c1-15-13-38(14-16(2)37(15)3)23-8-6-17(25-21(29)7-5-18(11-34)26(25)30)9-22(23)36-27(39)19-12-35-24(40-4)10-20(19)28(31,32)33/h5-10,12,15-16H,13-14H2,1-4H3,(H,36,39)/t15-,16+
InChIKeyAYHRWZSDICCVSD-IYBDPMFKSA-N
MW559.54 g/mol
LogP5.71
Rot. Bonds5

About N-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide

N-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 137376327) has the molecular formula C28H26F5N5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is N-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID137376327
Molecular FormulaC28H26F5N5O2
Molecular Weight559.54 g/mol
Exact Mass559.20
IUPAC NameN-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide
SMILESCOc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3c(F)ccc(C#N)c3F)ccc2N2C[C@@H](C)N(C)[C@@H](C)C2)cn1
InChIInChI=1S/C28H26F5N5O2/c1-15-13-38(14-16(2)37(15)3)23-8-6-17(25-21(29)7-5-18(11-34)26(25)30)9-22(23)36-27(39)19-12-35-24(40-4)10-20(19)28(31,32)33/h5-10,12,15-16H,13-14H2,1-4H3,(H,36,39)/t15-,16+
InChIKeyAYHRWZSDICCVSD-IYBDPMFKSA-N
XLogP5.71
TPSA81.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.54
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of N-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide (CID 137376327) is N-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for N-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for N-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is COc1cc(C(F)(F)F)c(C(=O)Nc2cc(-c3c(F)ccc(C#N)c3F)ccc2N2C[C@@H](C)N(C)[C@@H](C)C2)cn1.
What is the InChIKey of N-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is AYHRWZSDICCVSD-IYBDPMFKSA-N. The full InChI is InChI=1S/C28H26F5N5O2/c1-15-13-38(14-16(2)37(15)3)23-8-6-17(25-21(29)7-5-18(11-34)26(25)30)9-22(23)36-27(39)19-12-35-24(40-4)10-20(19)28(31,32)33/h5-10,12,15-16H,13-14H2,1-4H3,(H,36,39)/t15-,16+.
What are the key properties of N-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide?
N-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 559.54 g/mol, XLogP of 5.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-cyano-2,6-difluorophenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-methoxy-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 137376327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).