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

C27H34F3N5O2 — CID 138733574

IUPACpropan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
SMILESCNc1cc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)OC(C)C)cc23)ccn1
InChIInChI=1S/C27H34F3N5O2/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/h6-9,14-15,17,19H,10-13,16H2,1-5H3,(H,31,32)
InChIKeyKQFSGTBDUYJBPD-UHFFFAOYSA-N
MW517.60 g/mol
LogP5.16
Rot. Bonds7

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

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 138733574) has the molecular formula C27H34F3N5O2 and a molecular weight of 517.60 g/mol. Its IUPAC name is 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 Namepropan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
PubChem CID138733574
Molecular FormulaC27H34F3N5O2
Molecular Weight517.60 g/mol
Exact Mass517.27
IUPAC Namepropan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate
SMILESCNc1cc(-c2ccn3c(C(C)N4CCN(CC(F)(F)F)CC4)c(C)c(C(=O)OC(C)C)cc23)ccn1
InChIInChI=1S/C27H34F3N5O2/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/h6-9,14-15,17,19H,10-13,16H2,1-5H3,(H,31,32)
InChIKeyKQFSGTBDUYJBPD-UHFFFAOYSA-N
XLogP5.16
TPSA62.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.60
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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 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 138733574) is 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 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 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 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 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 KQFSGTBDUYJBPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34F3N5O2/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/h6-9,14-15,17,19H,10-13,16H2,1-5H3,(H,31,32).
What are the key properties of propan-2-yl 6-methyl-1-[2-(methylamino)-4-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylate?
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 517.60 g/mol, XLogP of 5.16, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 138733574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).