1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide

C33H38F3N7O3 — CID 134340938

IUPAC1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccnc4c3CCN4)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C33H38F3N7O3/c1-19-15-28(46-4)26(32(45)40-19)17-39-31(44)25-16-27-23(22-5-8-37-30-24(22)6-9-38-30)7-10-43(27)29(20(25)2)21(3)42-13-11-41(12-14-42)18-33(34,35)36/h5,7-8,10,15-16,21H,6,9,11-14,17-18H2,1-4H3,(H,37,38)(H,39,44)(H,40,45)
InChIKeyGUTYCSPKDSWGEZ-UHFFFAOYSA-N
MW637.71 g/mol
LogP4.45
Rot. Bonds8

About 1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide

1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (PubChem CID 134340938) has the molecular formula C33H38F3N7O3 and a molecular weight of 637.71 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
PubChem CID134340938
Molecular FormulaC33H38F3N7O3
Molecular Weight637.71 g/mol
Exact Mass637.30
IUPAC Name1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccnc4c3CCN4)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C33H38F3N7O3/c1-19-15-28(46-4)26(32(45)40-19)17-39-31(44)25-16-27-23(22-5-8-37-30-24(22)6-9-38-30)7-10-43(27)29(20(25)2)21(3)42-13-11-41(12-14-42)18-33(34,35)36/h5,7-8,10,15-16,21H,6,9,11-14,17-18H2,1-4H3,(H,37,38)(H,39,44)(H,40,45)
InChIKeyGUTYCSPKDSWGEZ-UHFFFAOYSA-N
XLogP4.45
TPSA107.00 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.71
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[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-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The IUPAC name of 1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (CID 134340938) is 1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.
What is the SMILES notation for 1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The canonical SMILES for 1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccnc4c3CCN4)ccn2c(C(C)N2CCN(CC(F)(F)F)CC2)c1C.
What is the InChIKey of 1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The InChIKey is GUTYCSPKDSWGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N7O3/c1-19-15-28(46-4)26(32(45)40-19)17-39-31(44)25-16-27-23(22-5-8-37-30-24(22)6-9-38-30)7-10-43(27)29(20(25)2)21(3)42-13-11-41(12-14-42)18-33(34,35)36/h5,7-8,10,15-16,21H,6,9,11-14,17-18H2,1-4H3,(H,37,38)(H,39,44)(H,40,45).
What are the key properties of 1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide has a molecular weight of 637.71 g/mol, XLogP of 4.45, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-pyrrolo[2,3-b]pyridin-4-yl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is sourced from PubChem (CID 134340938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).