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

C30H32F4N4O3 — CID 137377027

IUPACN-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H32F4N4O3/c1-17-14-38(15-18(2)37(17)3)27-12-25(31)22(20-6-8-21(9-7-20)41-16-19-4-5-19)10-26(27)36-29(40)23-13-35-28(39)11-24(23)30(32,33)34/h6-13,17-19H,4-5,14-16H2,1-3H3,(H,35,39)(H,36,40)/t17-,18+
InChIKeyKHZBHVAPKVGNLZ-HDICACEKSA-N
MW572.60 g/mol
LogP5.77
Rot. Bonds7

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

N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 137377027) has the molecular formula C30H32F4N4O3 and a molecular weight of 572.60 g/mol. Its IUPAC name is N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID137377027
Molecular FormulaC30H32F4N4O3
Molecular Weight572.60 g/mol
Exact Mass572.24
IUPAC NameN-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C
InChIInChI=1S/C30H32F4N4O3/c1-17-14-38(15-18(2)37(17)3)27-12-25(31)22(20-6-8-21(9-7-20)41-16-19-4-5-19)10-26(27)36-29(40)23-13-35-28(39)11-24(23)30(32,33)34/h6-13,17-19H,4-5,14-16H2,1-3H3,(H,35,39)(H,36,40)/t17-,18+
InChIKeyKHZBHVAPKVGNLZ-HDICACEKSA-N
XLogP5.77
TPSA77.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.60
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 137377027) is N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(OCC4CC4)cc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C[C@H](C)N1C.
What is the InChIKey of N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is KHZBHVAPKVGNLZ-HDICACEKSA-N. The full InChI is InChI=1S/C30H32F4N4O3/c1-17-14-38(15-18(2)37(17)3)27-12-25(31)22(20-6-8-21(9-7-20)41-16-19-4-5-19)10-26(27)36-29(40)23-13-35-28(39)11-24(23)30(32,33)34/h6-13,17-19H,4-5,14-16H2,1-3H3,(H,35,39)(H,36,40)/t17-,18+.
What are the key properties of N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 572.60 g/mol, XLogP of 5.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(cyclopropylmethoxy)phenyl]-4-fluoro-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 137377027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).