1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide

C39H47F3N8O2 — CID 172636677

IUPAC1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCc1c(C(=O)NCC2C(=O)NC(C)c3ccccc32)cc2c(-c3ccc(N4CCC(N)CC4)nc3)ccn2c1[C@H](C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C39H47F3N8O2/c1-24-32(37(51)45-22-33-31-7-5-4-6-29(31)25(2)46-38(33)52)20-34-30(27-8-9-35(44-21-27)49-13-10-28(43)11-14-49)12-15-50(34)36(24)26(3)48-18-16-47(17-19-48)23-39(40,41)42/h4-9,12,15,20-21,25-26,28,33H,10-11,13-14,16-19,22-23,43H2,1-3H3,(H,45,51)(H,46,52)/t25?,26-,33?/m0/s1
InChIKeyJNOGXUCAYYPNIM-RKTOYJNFSA-N
MW716.85 g/mol
LogP5.18
Rot. Bonds8

About 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide

1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (PubChem CID 172636677) has the molecular formula C39H47F3N8O2 and a molecular weight of 716.85 g/mol. Its IUPAC name is 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.

Molecular Properties

Compound Name1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
PubChem CID172636677
Molecular FormulaC39H47F3N8O2
Molecular Weight716.85 g/mol
Exact Mass716.38
IUPAC Name1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCc1c(C(=O)NCC2C(=O)NC(C)c3ccccc32)cc2c(-c3ccc(N4CCC(N)CC4)nc3)ccn2c1[C@H](C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C39H47F3N8O2/c1-24-32(37(51)45-22-33-31-7-5-4-6-29(31)25(2)46-38(33)52)20-34-30(27-8-9-35(44-21-27)49-13-10-28(43)11-14-49)12-15-50(34)36(24)26(3)48-18-16-47(17-19-48)23-39(40,41)42/h4-9,12,15,20-21,25-26,28,33H,10-11,13-14,16-19,22-23,43H2,1-3H3,(H,45,51)(H,46,52)/t25?,26-,33?/m0/s1
InChIKeyJNOGXUCAYYPNIM-RKTOYJNFSA-N
XLogP5.18
TPSA111.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.85
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The IUPAC name of 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (CID 172636677) is 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.
What is the SMILES notation for 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The canonical SMILES for 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is Cc1c(C(=O)NCC2C(=O)NC(C)c3ccccc32)cc2c(-c3ccc(N4CCC(N)CC4)nc3)ccn2c1[C@H](C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The InChIKey is JNOGXUCAYYPNIM-RKTOYJNFSA-N. The full InChI is InChI=1S/C39H47F3N8O2/c1-24-32(37(51)45-22-33-31-7-5-4-6-29(31)25(2)46-38(33)52)20-34-30(27-8-9-35(44-21-27)49-13-10-28(43)11-14-49)12-15-50(34)36(24)26(3)48-18-16-47(17-19-48)23-39(40,41)42/h4-9,12,15,20-21,25-26,28,33H,10-11,13-14,16-19,22-23,43H2,1-3H3,(H,45,51)(H,46,52)/t25?,26-,33?/m0/s1.
What are the key properties of 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide has a molecular weight of 716.85 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-6-methyl-N-[(1-methyl-3-oxo-2,4-dihydro-1H-isoquinolin-4-yl)methyl]-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is sourced from PubChem (CID 172636677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).