N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide

C27H26F4N8O2 — CID 45256270

IUPACN-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)c(F)c(C(F)(F)F)c4)cnc3C)nn2)c1
InChIInChI=1S/C27H26F4N8O2/c1-16-23(39-15-22(35-36-39)17-8-20(41-3)14-32-12-17)9-18(13-33-16)26(40)34-19-10-21(27(29,30)31)25(28)24(11-19)38-6-4-37(2)5-7-38/h8-15H,4-7H2,1-3H3,(H,34,40)
InChIKeyUVCDPPBYUZZOKA-UHFFFAOYSA-N
MW570.55 g/mol
LogP4.20
Rot. Bonds6

About N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide

N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide (PubChem CID 45256270) has the molecular formula C27H26F4N8O2 and a molecular weight of 570.55 g/mol. Its IUPAC name is N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide
PubChem CID45256270
Molecular FormulaC27H26F4N8O2
Molecular Weight570.55 g/mol
Exact Mass570.21
IUPAC NameN-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide
SMILESCOc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)c(F)c(C(F)(F)F)c4)cnc3C)nn2)c1
InChIInChI=1S/C27H26F4N8O2/c1-16-23(39-15-22(35-36-39)17-8-20(41-3)14-32-12-17)9-18(13-33-16)26(40)34-19-10-21(27(29,30)31)25(28)24(11-19)38-6-4-37(2)5-7-38/h8-15H,4-7H2,1-3H3,(H,34,40)
InChIKeyUVCDPPBYUZZOKA-UHFFFAOYSA-N
XLogP4.20
TPSA101.30 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.55
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide (CID 45256270) is N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide is COc1cncc(-c2cn(-c3cc(C(=O)Nc4cc(N5CCN(C)CC5)c(F)c(C(F)(F)F)c4)cnc3C)nn2)c1.
What is the InChIKey of N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
The InChIKey is UVCDPPBYUZZOKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N8O2/c1-16-23(39-15-22(35-36-39)17-8-20(41-3)14-32-12-17)9-18(13-33-16)26(40)34-19-10-21(27(29,30)31)25(28)24(11-19)38-6-4-37(2)5-7-38/h8-15H,4-7H2,1-3H3,(H,34,40).
What are the key properties of N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide?
N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide has a molecular weight of 570.55 g/mol, XLogP of 4.20, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-fluoro-3-(4-methylpiperazin-1-yl)-5-(trifluoromethyl)phenyl]-5-[4-(5-methoxy-3-pyridinyl)triazol-1-yl]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 45256270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).