1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid

C25H30F3N5O2 — CID 134340708

IUPAC1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(-c3ccnc(N(C)C)c3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C25H30F3N5O2/c1-16-20(24(34)35)14-21-19(18-5-7-29-22(13-18)30(3)4)6-8-33(21)23(16)17(2)32-11-9-31(10-12-32)15-25(26,27)28/h5-8,13-14,17H,9-12,15H2,1-4H3,(H,34,35)
InChIKeyYSSWWWDQWRPONO-UHFFFAOYSA-N
MW489.54 g/mol
LogP4.31
Rot. Bonds6

About 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid

1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 134340708) has the molecular formula C25H30F3N5O2 and a molecular weight of 489.54 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
PubChem CID134340708
Molecular FormulaC25H30F3N5O2
Molecular Weight489.54 g/mol
Exact Mass489.24
IUPAC Name1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(-c3ccnc(N(C)C)c3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C25H30F3N5O2/c1-16-20(24(34)35)14-21-19(18-5-7-29-22(13-18)30(3)4)6-8-33(21)23(16)17(2)32-11-9-31(10-12-32)15-25(26,27)28/h5-8,13-14,17H,9-12,15H2,1-4H3,(H,34,35)
InChIKeyYSSWWWDQWRPONO-UHFFFAOYSA-N
XLogP4.31
TPSA64.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The IUPAC name of 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 134340708) is 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.
What is the SMILES notation for 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The canonical SMILES for 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2c(-c3ccnc(N(C)C)c3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The InChIKey is YSSWWWDQWRPONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F3N5O2/c1-16-20(24(34)35)14-21-19(18-5-7-29-22(13-18)30(3)4)6-8-33(21)23(16)17(2)32-11-9-31(10-12-32)15-25(26,27)28/h5-8,13-14,17H,9-12,15H2,1-4H3,(H,34,35).
What are the key properties of 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 489.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-4-pyridinyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 134340708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).