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

C29H31F4N5O3 — CID 164607862

IUPACN-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccnc(OCC4CC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H31F4N5O3/c1-16-13-38(14-17(2)37(16)3)25-11-23(30)20(19-6-7-34-27(8-19)41-15-18-4-5-18)9-24(25)36-28(40)21-12-35-26(39)10-22(21)29(31,32)33/h6-12,16-18,21H,4-5,13-15H2,1-3H3,(H,36,40)/t16-,17+,21?
InChIKeyWPOJGHASHVRPCO-QRTHJKPMSA-N
MW573.59 g/mol
LogP4.86
Rot. Bonds7

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

N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607862) has the molecular formula C29H31F4N5O3 and a molecular weight of 573.59 g/mol. Its IUPAC name is N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
PubChem CID164607862
Molecular FormulaC29H31F4N5O3
Molecular Weight573.59 g/mol
Exact Mass573.24
IUPAC NameN-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccnc(OCC4CC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C29H31F4N5O3/c1-16-13-38(14-17(2)37(16)3)25-11-23(30)20(19-6-7-34-27(8-19)41-15-18-4-5-18)9-24(25)36-28(40)21-12-35-26(39)10-22(21)29(31,32)33/h6-12,16-18,21H,4-5,13-15H2,1-3H3,(H,36,40)/t16-,17+,21?
InChIKeyWPOJGHASHVRPCO-QRTHJKPMSA-N
XLogP4.86
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.59
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3S,5R)-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-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The IUPAC name of N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607862) is N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccnc(OCC4CC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
The InChIKey is WPOJGHASHVRPCO-QRTHJKPMSA-N. The full InChI is InChI=1S/C29H31F4N5O3/c1-16-13-38(14-17(2)37(16)3)25-11-23(30)20(19-6-7-34-27(8-19)41-15-18-4-5-18)9-24(25)36-28(40)21-12-35-26(39)10-22(21)29(31,32)33/h6-12,16-18,21H,4-5,13-15H2,1-3H3,(H,36,40)/t16-,17+,21?.
What are the key properties of N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?
N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 573.59 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(cyclopropylmethoxy)-4-pyridinyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).