ethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate

C29H40F3N5O2 — CID 142300381

IUPACethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
SMILESCC.CNc1cc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)OC(C)C)cc23)ccn1
InChIInChI=1S/C27H34F3N5O2.C2H6/c1-17(2)37-26(36)22-15-23-21(20-6-8-32-24(14-20)31-5)7-9-35(23)25(18(22)3)19(4)34-12-10-33(11-13-34)16-27(28,29)30;1-2/h6-9,14-15,17,19H,10-13,16H2,1-5H3,(H,31,32);1-2H3
InChIKeyKOWNLTWFXPNZOF-UHFFFAOYSA-N
MW547.67 g/mol
LogP6.18
Rot. Bonds7

About ethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate

ethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (PubChem CID 142300381) has the molecular formula C29H40F3N5O2 and a molecular weight of 547.67 g/mol. Its IUPAC name is ethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate.

Molecular Properties

Compound Nameethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
PubChem CID142300381
Molecular FormulaC29H40F3N5O2
Molecular Weight547.67 g/mol
Exact Mass547.31
IUPAC Nameethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
SMILESCC.CNc1cc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)OC(C)C)cc23)ccn1
InChIInChI=1S/C27H34F3N5O2.C2H6/c1-17(2)37-26(36)22-15-23-21(20-6-8-32-24(14-20)31-5)7-9-35(23)25(18(22)3)19(4)34-12-10-33(11-13-34)16-27(28,29)30;1-2/h6-9,14-15,17,19H,10-13,16H2,1-5H3,(H,31,32);1-2H3
InChIKeyKOWNLTWFXPNZOF-UHFFFAOYSA-N
XLogP6.18
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.67
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Methyl 3-(4-fluorophenyl)-1-methyl-5-(2-morpholin-4-ylethylamino)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419791
Ethyl 1-methyl-5-piperazin-1-yl-4-pyridin-4-yl-3-[3-(trifluoromethyl)phenyl]pyrrole-2-carboxylate
CID 44419823
Ethyl 3-(3,5-difluorophenyl)-1-methyl-5-piperazin-1-yl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 44419829
Ethyl 6-(2-amino-4-pyridinyl)-4-[[4-(pyrrolidin-1-ylmethyl)cyclohexyl]amino]-1,5-naphthyridine-3-carboxylate
CID 156020082
methyl 2-(4-(3-(Trifluoromethyl)pyridin-2-yl)piperazin-1-yl)-3H-benzo[d]imidazole-5-carboxylate
CID 11606052
3-Oxa-9-azabicyclo[3.3.1]nonan-7-yl 1-pyrazin-2-ylindole-3-carboxylate
CID 118436334
Ethyl 4-[[7-(trifluoromethyl)pyrrolo[1,2-a]quinoxalin-4-yl]amino]benzoate
CID 400211
Methyl 4-(4-fluorophenyl)-1-methyl-5-(2-morpholin-4-ylethylamino)-3-pyridin-4-ylpyrrole-2-carboxylate
CID 10343077
Methyl 1-[5-[(3-fluoropyridin-4-yl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
CID 24751231
Methyl 1-[5-[(3-methylpyridin-4-yl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
CID 24751232
Methyl 1-[5-[(2-methylphenyl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
CID 24751377
Methyl 1-[5-[(2-methylpyridin-3-yl)methylamino]pyrazin-2-yl]-2-(trifluoromethyl)benzimidazole-5-carboxylate
CID 24751378

Frequently Asked Questions

What is the IUPAC name of ethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The IUPAC name of ethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate (CID 142300381) is ethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate.
What is the SMILES notation for ethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The canonical SMILES for ethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is CC.CNc1cc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)OC(C)C)cc23)ccn1.
What is the InChIKey of ethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
The InChIKey is KOWNLTWFXPNZOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O2.C2H6/c1-17(2)37-26(36)22-15-23-21(20-6-8-32-24(14-20)31-5)7-9-35(23)25(18(22)3)19(4)34-12-10-33(11-13-34)16-27(28,29)30;1-2/h6-9,14-15,17,19H,10-13,16H2,1-5H3,(H,31,32);1-2H3.
What are the key properties of ethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
ethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate has a molecular weight of 547.67 g/mol, XLogP of 6.18, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate is sourced from PubChem (CID 142300381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).