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

C30H35F4N5O3 — CID 164607992

IUPACN-[5-[2-(2,2-dimethylpropoxy)-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(OCC(C)(C)C)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H35F4N5O3/c1-17-14-39(15-18(2)38(17)6)25-12-23(31)20(19-7-8-35-27(9-19)42-16-29(3,4)5)10-24(25)37-28(41)21-13-36-26(40)11-22(21)30(32,33)34/h7-13,17-18,21H,14-16H2,1-6H3,(H,37,41)/t17-,18+,21?
InChIKeyMIHLROVRZJHIPT-HTZLVSCSSA-N
MW589.63 g/mol
LogP5.50
Rot. Bonds6

About N-[5-[2-(2,2-dimethylpropoxy)-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-(2,2-dimethylpropoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607992) has the molecular formula C30H35F4N5O3 and a molecular weight of 589.63 g/mol. Its IUPAC name is N-[5-[2-(2,2-dimethylpropoxy)-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-(2,2-dimethylpropoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607992
Molecular FormulaC30H35F4N5O3
Molecular Weight589.63 g/mol
Exact Mass589.27
IUPAC NameN-[5-[2-(2,2-dimethylpropoxy)-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(OCC(C)(C)C)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H35F4N5O3/c1-17-14-39(15-18(2)38(17)6)25-12-23(31)20(19-7-8-35-27(9-19)42-16-29(3,4)5)10-24(25)37-28(41)21-13-36-26(40)11-22(21)30(32,33)34/h7-13,17-18,21H,14-16H2,1-6H3,(H,37,41)/t17-,18+,21?
InChIKeyMIHLROVRZJHIPT-HTZLVSCSSA-N
XLogP5.50
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.63
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[2-(2,2-dimethylpropoxy)-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-(2,2-dimethylpropoxy)-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-(2,2-dimethylpropoxy)-4-pyridinyl]-4-fluoro-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607992) is N-[5-[2-(2,2-dimethylpropoxy)-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-(2,2-dimethylpropoxy)-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-(2,2-dimethylpropoxy)-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(OCC(C)(C)C)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-[2-(2,2-dimethylpropoxy)-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 MIHLROVRZJHIPT-HTZLVSCSSA-N. The full InChI is InChI=1S/C30H35F4N5O3/c1-17-14-39(15-18(2)38(17)6)25-12-23(31)20(19-7-8-35-27(9-19)42-16-29(3,4)5)10-24(25)37-28(41)21-13-36-26(40)11-22(21)30(32,33)34/h7-13,17-18,21H,14-16H2,1-6H3,(H,37,41)/t17-,18+,21?.
What are the key properties of N-[5-[2-(2,2-dimethylpropoxy)-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-(2,2-dimethylpropoxy)-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 589.63 g/mol, XLogP of 5.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(2,2-dimethylpropoxy)-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 164607992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).