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

C31H36F3N7O2 — CID 156907604

IUPAC1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(-c3ccc(N)nc3)ccn2c([C@H](C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C31H36F3N7O2/c1-18-13-19(2)38-30(43)25(18)16-37-29(42)24-14-26-23(22-5-6-27(35)36-15-22)7-8-41(26)28(20(24)3)21(4)40-11-9-39(10-12-40)17-31(32,33)34/h5-8,13-15,21,25H,9-12,16-17H2,1-4H3,(H2,35,36)(H,37,42)/t21-,25?/m0/s1
InChIKeyPFWDKOKEASTACK-BWDMCYIDSA-N
MW595.67 g/mol
LogP4.43
Rot. Bonds7

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

1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (PubChem CID 156907604) has the molecular formula C31H36F3N7O2 and a molecular weight of 595.67 g/mol. Its IUPAC name is 1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.

Molecular Properties

Compound Name1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
PubChem CID156907604
Molecular FormulaC31H36F3N7O2
Molecular Weight595.67 g/mol
Exact Mass595.29
IUPAC Name1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(-c3ccc(N)nc3)ccn2c([C@H](C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C31H36F3N7O2/c1-18-13-19(2)38-30(43)25(18)16-37-29(42)24-14-26-23(22-5-6-27(35)36-15-22)7-8-41(26)28(20(24)3)21(4)40-11-9-39(10-12-40)17-31(32,33)34/h5-8,13-15,21,25H,9-12,16-17H2,1-4H3,(H2,35,36)(H,37,42)/t21-,25?/m0/s1
InChIKeyPFWDKOKEASTACK-BWDMCYIDSA-N
XLogP4.43
TPSA108.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.67
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-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-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The IUPAC name of 1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (CID 156907604) is 1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.
What is the SMILES notation for 1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The canonical SMILES for 1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc2c(-c3ccc(N)nc3)ccn2c([C@H](C)N2CCN(CC(F)(F)F)CC2)c1C.
What is the InChIKey of 1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The InChIKey is PFWDKOKEASTACK-BWDMCYIDSA-N. The full InChI is InChI=1S/C31H36F3N7O2/c1-18-13-19(2)38-30(43)25(18)16-37-29(42)24-14-26-23(22-5-6-27(35)36-15-22)7-8-41(26)28(20(24)3)21(4)40-11-9-39(10-12-40)17-31(32,33)34/h5-8,13-15,21,25H,9-12,16-17H2,1-4H3,(H2,35,36)(H,37,42)/t21-,25?/m0/s1.
What are the key properties of 1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide has a molecular weight of 595.67 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-amino-3-pyridinyl)-N-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is sourced from PubChem (CID 156907604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).