4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid

C29H34F3N5O4 — CID 139385691

IUPAC4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESCc1c(C(=O)OC(C)C)cc2c(-c3ccnc4c3CCN4C(=O)O)ccn2c1CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C29H34F3N5O4/c1-18(2)41-27(38)23-16-25-21(20-4-8-33-26-22(20)6-11-37(26)28(39)40)5-10-36(25)24(19(23)3)7-9-34-12-14-35(15-13-34)17-29(30,31)32/h4-5,8,10,16,18H,6-7,9,11-15,17H2,1-3H3,(H,39,40)
InChIKeyGVQADZWPTJZNRY-UHFFFAOYSA-N
MW573.62 g/mol
LogP4.64
Rot. Bonds7

About 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid

4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid (PubChem CID 139385691) has the molecular formula C29H34F3N5O4 and a molecular weight of 573.62 g/mol. Its IUPAC name is 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid
PubChem CID139385691
Molecular FormulaC29H34F3N5O4
Molecular Weight573.62 g/mol
Exact Mass573.26
IUPAC Name4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid
SMILESCc1c(C(=O)OC(C)C)cc2c(-c3ccnc4c3CCN4C(=O)O)ccn2c1CCN1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C29H34F3N5O4/c1-18(2)41-27(38)23-16-25-21(20-4-8-33-26-22(20)6-11-37(26)28(39)40)5-10-36(25)24(19(23)3)7-9-34-12-14-35(15-13-34)17-29(30,31)32/h4-5,8,10,16,18H,6-7,9,11-15,17H2,1-3H3,(H,39,40)
InChIKeyGVQADZWPTJZNRY-UHFFFAOYSA-N
XLogP4.64
TPSA90.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.62
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid?
The IUPAC name of 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid (CID 139385691) is 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid.
What is the SMILES notation for 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid?
The canonical SMILES for 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid is Cc1c(C(=O)OC(C)C)cc2c(-c3ccnc4c3CCN4C(=O)O)ccn2c1CCN1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid?
The InChIKey is GVQADZWPTJZNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N5O4/c1-18(2)41-27(38)23-16-25-21(20-4-8-33-26-22(20)6-11-37(26)28(39)40)5-10-36(25)24(19(23)3)7-9-34-12-14-35(15-13-34)17-29(30,31)32/h4-5,8,10,16,18H,6-7,9,11-15,17H2,1-3H3,(H,39,40).
What are the key properties of 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid?
4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid has a molecular weight of 573.62 g/mol, XLogP of 4.64, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methyl-7-propan-2-yloxycarbonyl-5-[2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizin-1-yl]-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylic acid is sourced from PubChem (CID 139385691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).