1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one

C22H22F3N5O — CID 159936421

IUPAC1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one
SMILESCN1CCN(CC(=O)Cc2cc3nc(-c4cncc(C(F)(F)F)c4)ccc3cn2)CC1
InChIInChI=1S/C22H22F3N5O/c1-29-4-6-30(7-5-29)14-19(31)9-18-10-21-15(12-27-18)2-3-20(28-21)16-8-17(13-26-11-16)22(23,24)25/h2-3,8,10-13H,4-7,9,14H2,1H3
InChIKeyOAHQIXFUFHHQGP-UHFFFAOYSA-N
MW429.45 g/mol
LogP3.07
Rot. Bonds5

About 1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one

1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one (PubChem CID 159936421) has the molecular formula C22H22F3N5O and a molecular weight of 429.45 g/mol. Its IUPAC name is 1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one.

Molecular Properties

Compound Name1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one
PubChem CID159936421
Molecular FormulaC22H22F3N5O
Molecular Weight429.45 g/mol
Exact Mass429.18
IUPAC Name1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one
SMILESCN1CCN(CC(=O)Cc2cc3nc(-c4cncc(C(F)(F)F)c4)ccc3cn2)CC1
InChIInChI=1S/C22H22F3N5O/c1-29-4-6-30(7-5-29)14-19(31)9-18-10-21-15(12-27-18)2-3-20(28-21)16-8-17(13-26-11-16)22(23,24)25/h2-3,8,10-13H,4-7,9,14H2,1H3
InChIKeyOAHQIXFUFHHQGP-UHFFFAOYSA-N
XLogP3.07
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.45
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(4-Benzoylpiperazin-1-yl)-2-(1,6-naphthyridin-2-yl)ethane-1,2-dione
CID 5280261
9H-Quino[4,2-de][1,10]phenanthrolin-9-one, 2-(2-pyridinyl)-
CID 4595742
3-(Dimethylamino)-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-8-one
CID 11832660
12-Piperidin-1-yl-6,10,16-triazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9,11,13(17),14-octaen-8-one
CID 10403477
N-{4-[(3S,5R)-3-Amino-5-methylpiperidin-1-yl]pyridin-3-yl}-7-(2,6-difluorophenyl)-1,5-naphthyridine-2-carboxamide
CID 118646871
US11458138, Example 291
CID 135368056
Bis(2,8-di(trifluoromethyl)quinolin-4-yl-2-pyridyl) ketone
CID 3015810
1-[4-(4-Propanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]-9-quinolin-3-yl-3,4-dihydrobenzo[h][1,6]naphthyridin-2-one
CID 156427463
8-phenyl-N-[[6-(trifluoromethyl)pyridin-3-yl]methyl]-1,6-naphthyridine-2-carboxamide
CID 4290642
US10072003, Example 5-5A
CID 118910989
US10072003, Example 2-14
CID 118911198
(R)-N-((3S,4S)-4-(3,5-difluorophenyl)-1-(1,6-naphthyridine-8-carbonyl)piperidin-3-yl)-2-(piperidin-1-yl)propanamide
CID 171628078

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one?
The IUPAC name of 1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one (CID 159936421) is 1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one.
What is the SMILES notation for 1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one?
The canonical SMILES for 1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one is CN1CCN(CC(=O)Cc2cc3nc(-c4cncc(C(F)(F)F)c4)ccc3cn2)CC1.
What is the InChIKey of 1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one?
The InChIKey is OAHQIXFUFHHQGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N5O/c1-29-4-6-30(7-5-29)14-19(31)9-18-10-21-15(12-27-18)2-3-20(28-21)16-8-17(13-26-11-16)22(23,24)25/h2-3,8,10-13H,4-7,9,14H2,1H3.
What are the key properties of 1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one?
1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one has a molecular weight of 429.45 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylpiperazin-1-yl)-3-[2-[5-(trifluoromethyl)-3-pyridinyl]-1,6-naphthyridin-7-yl]propan-2-one is sourced from PubChem (CID 159936421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).