1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

C24H29F3N4O3 — CID 67442014

IUPAC1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCc1cc(N2CCOCC2)c(C)c(NC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)n1
InChIInChI=1S/C24H29F3N4O3/c1-16-13-21(30-9-11-33-12-10-30)17(2)23(28-16)29-19-7-8-31(15-19)22(32)14-18-3-5-20(6-4-18)34-24(25,26)27/h3-6,13,19H,7-12,14-15H2,1-2H3,(H,28,29)
InChIKeyXIACNHREGNCACI-UHFFFAOYSA-N
MW478.52 g/mol
LogP3.69
Rot. Bonds6

About 1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone

1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (PubChem CID 67442014) has the molecular formula C24H29F3N4O3 and a molecular weight of 478.52 g/mol. Its IUPAC name is 1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
PubChem CID67442014
Molecular FormulaC24H29F3N4O3
Molecular Weight478.52 g/mol
Exact Mass478.22
IUPAC Name1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone
SMILESCc1cc(N2CCOCC2)c(C)c(NC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)n1
InChIInChI=1S/C24H29F3N4O3/c1-16-13-21(30-9-11-33-12-10-30)17(2)23(28-16)29-19-7-8-31(15-19)22(32)14-18-3-5-20(6-4-18)34-24(25,26)27/h3-6,13,19H,7-12,14-15H2,1-2H3,(H,28,29)
InChIKeyXIACNHREGNCACI-UHFFFAOYSA-N
XLogP3.69
TPSA66.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-{2-[6-(2,4-diamino-6-ethylpyrimidin-5-yl)-2-methyl-3-oxo-2-[3-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,4-benzoxazin-4-yl]ethyl}acetamide
CID 23647889
2-[3-(4-Methylphenoxy)phenyl]-1-[8-(trifluoromethyl)-1,2,3,5-tetrahydropyrido[2,3-e][1,4]diazepin-4-yl]ethanone
CID 76314247
3-(2-(4-methoxyphenyl)-3-oxo-6-(3-(trifluoromethyl)benzylamino)pyrido[2,3-b]pyrazin-4(3H)-yl)propanamide
CID 24830062
N-(2-(2-(4-methoxyphenyl)-3-oxo-6-(3-(trifluoromethyl)benzylamino)pyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830389
N-(2-(6-(3,5-bis(trifluoromethyl)benzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830549
N-(2-(6-(4-fluoro-3-(trifluoromethyl)benzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24830704
N-[2-[6-(benzylamino)-2-(4-methoxyphenyl)-3-oxopyrido[2,3-b]pyrazin-4-yl]ethyl]acetamide
CID 24830706
N-(2-(2-(4-methoxyphenyl)-6-(3-methylbenzylamino)-3-oxopyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24831014
N-(2-(2-(4-methoxyphenyl)-3-oxo-6-(3-(trifluoromethoxy)benzylamino)pyrido[2,3-b]pyrazin-4(3H)-yl)ethyl)acetamide
CID 24831015
2-(4-acetylpiperazin-1-yl)-6-propan-2-yl-4-[[(1R)-1-[4-(trifluoromethoxy)phenyl]ethyl]amino]-5H-pyrrolo[3,4-d]pyrimidin-7-one
CID 25118337
N-(2-morpholinoethyl)-3-(6-(4-(trifluoromethoxy)phenylamino)pyrimidin-4-yl)benzamide
CID 44194683
6-(3,4-difluorophenyl)-4-(4-methoxybenzyl)-2-(2-morpholinoethylamino)pyrido[2,3-b]pyrazin-3(4H)-one
CID 45272848

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The IUPAC name of 1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone (CID 67442014) is 1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The canonical SMILES for 1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is Cc1cc(N2CCOCC2)c(C)c(NC2CCN(C(=O)Cc3ccc(OC(F)(F)F)cc3)C2)n1.
What is the InChIKey of 1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
The InChIKey is XIACNHREGNCACI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N4O3/c1-16-13-21(30-9-11-33-12-10-30)17(2)23(28-16)29-19-7-8-31(15-19)22(32)14-18-3-5-20(6-4-18)34-24(25,26)27/h3-6,13,19H,7-12,14-15H2,1-2H3,(H,28,29).
What are the key properties of 1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone?
1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone has a molecular weight of 478.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3,6-dimethyl-4-morpholin-4-yl-2-pyridinyl)amino]pyrrolidin-1-yl]-2-[4-(trifluoromethoxy)phenyl]ethanone is sourced from PubChem (CID 67442014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).