N-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C30H33F4N5O3 — CID 164607991

IUPACN-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccnc(OCC4CCC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H33F4N5O3/c1-17-14-39(15-18(2)38(17)3)26-12-24(31)21(20-7-8-35-28(9-20)42-16-19-5-4-6-19)10-25(26)37-29(41)22-13-36-27(40)11-23(22)30(32,33)34/h7-13,17-19,22H,4-6,14-16H2,1-3H3,(H,37,41)/t17-,18+,22?
InChIKeyFJZSXBPQCUQELI-VSOVRNOCSA-N
MW587.62 g/mol
LogP5.25
Rot. Bonds7

About N-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607991) has the molecular formula C30H33F4N5O3 and a molecular weight of 587.62 g/mol. Its IUPAC name is N-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607991
Molecular FormulaC30H33F4N5O3
Molecular Weight587.62 g/mol
Exact Mass587.25
IUPAC NameN-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccnc(OCC4CCC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H33F4N5O3/c1-17-14-39(15-18(2)38(17)3)26-12-24(31)21(20-7-8-35-28(9-20)42-16-19-5-4-6-19)10-25(26)37-29(41)22-13-36-27(40)11-23(22)30(32,33)34/h7-13,17-19,22H,4-6,14-16H2,1-3H3,(H,37,41)/t17-,18+,22?
InChIKeyFJZSXBPQCUQELI-VSOVRNOCSA-N
XLogP5.25
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.62
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607991) is N-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccnc(OCC4CCC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is FJZSXBPQCUQELI-VSOVRNOCSA-N. The full InChI is InChI=1S/C30H33F4N5O3/c1-17-14-39(15-18(2)38(17)3)26-12-24(31)21(20-7-8-35-28(9-20)42-16-19-5-4-6-19)10-25(26)37-29(41)22-13-36-27(40)11-23(22)30(32,33)34/h7-13,17-19,22H,4-6,14-16H2,1-3H3,(H,37,41)/t17-,18+,22?.
What are the key properties of N-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 587.62 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclobutylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).