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

C31H35F4N5O3 — CID 164607943

IUPACN-[5-(2-cyclohexyloxy-3-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(-c3cccnc3OC3CCCCC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H35F4N5O3/c1-18-16-40(17-19(2)39(18)3)27-14-25(32)22(21-10-7-11-36-30(21)43-20-8-5-4-6-9-20)12-26(27)38-29(42)23-15-37-28(41)13-24(23)31(33,34)35/h7,10-15,18-20,23H,4-6,8-9,16-17H2,1-3H3,(H,38,42)/t18-,19+,23?
InChIKeyMIRQNDSOBOOBET-LIMIJEPZSA-N
MW601.65 g/mol
LogP5.78
Rot. Bonds6

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

N-[5-(2-cyclohexyloxy-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607943) has the molecular formula C31H35F4N5O3 and a molecular weight of 601.65 g/mol. Its IUPAC name is N-[5-(2-cyclohexyloxy-3-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-cyclohexyloxy-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607943
Molecular FormulaC31H35F4N5O3
Molecular Weight601.65 g/mol
Exact Mass601.27
IUPAC NameN-[5-(2-cyclohexyloxy-3-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(-c3cccnc3OC3CCCCC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C31H35F4N5O3/c1-18-16-40(17-19(2)39(18)3)27-14-25(32)22(21-10-7-11-36-30(21)43-20-8-5-4-6-9-20)12-26(27)38-29(42)23-15-37-28(41)13-24(23)31(33,34)35/h7,10-15,18-20,23H,4-6,8-9,16-17H2,1-3H3,(H,38,42)/t18-,19+,23?
InChIKeyMIRQNDSOBOOBET-LIMIJEPZSA-N
XLogP5.78
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-(2-cyclohexyloxy-3-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-cyclohexyloxy-3-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-cyclohexyloxy-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607943) is N-[5-(2-cyclohexyloxy-3-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-cyclohexyloxy-3-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-cyclohexyloxy-3-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(-c3cccnc3OC3CCCCC3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-(2-cyclohexyloxy-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is MIRQNDSOBOOBET-LIMIJEPZSA-N. The full InChI is InChI=1S/C31H35F4N5O3/c1-18-16-40(17-19(2)39(18)3)27-14-25(32)22(21-10-7-11-36-30(21)43-20-8-5-4-6-9-20)12-26(27)38-29(42)23-15-37-28(41)13-24(23)31(33,34)35/h7,10-15,18-20,23H,4-6,8-9,16-17H2,1-3H3,(H,38,42)/t18-,19+,23?.
What are the key properties of N-[5-(2-cyclohexyloxy-3-pyridinyl)-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[5-(2-cyclohexyloxy-3-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 601.65 g/mol, XLogP of 5.78, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-cyclohexyloxy-3-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 164607943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).