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

C24H23F4N5O2 — CID 137376461

IUPACN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@H]1CN(c2ccc(-c3ncccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C24H23F4N5O2/c1-14-13-33(9-8-32(14)2)20-6-5-15(22-18(25)4-3-7-29-22)10-19(20)31-23(35)16-12-30-21(34)11-17(16)24(26,27)28/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,30,34)(H,31,35)/t14-/m0/s1
InChIKeyCNQJAZWPIYTABC-AWEZNQCLSA-N
MW489.47 g/mol
LogP3.99
Rot. Bonds4

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 137376461) has the molecular formula C24H23F4N5O2 and a molecular weight of 489.47 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
PubChem CID137376461
Molecular FormulaC24H23F4N5O2
Molecular Weight489.47 g/mol
Exact Mass489.18
IUPAC NameN-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
SMILESC[C@H]1CN(c2ccc(-c3ncccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C
InChIInChI=1S/C24H23F4N5O2/c1-14-13-33(9-8-32(14)2)20-6-5-15(22-18(25)4-3-7-29-22)10-19(20)31-23(35)16-12-30-21(34)11-17(16)24(26,27)28/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,30,34)(H,31,35)/t14-/m0/s1
InChIKeyCNQJAZWPIYTABC-AWEZNQCLSA-N
XLogP3.99
TPSA81.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.47
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 137376461) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.
What is the SMILES notation for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is C[C@H]1CN(c2ccc(-c3ncccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CCN1C.
What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
The InChIKey is CNQJAZWPIYTABC-AWEZNQCLSA-N. The full InChI is InChI=1S/C24H23F4N5O2/c1-14-13-33(9-8-32(14)2)20-6-5-15(22-18(25)4-3-7-29-22)10-19(20)31-23(35)16-12-30-21(34)11-17(16)24(26,27)28/h3-7,10-12,14H,8-9,13H2,1-2H3,(H,30,34)(H,31,35)/t14-/m0/s1.
What are the key properties of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?
N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 489.47 g/mol, XLogP of 3.99, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-5-(3-fluoro-2-pyridinyl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 137376461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).