6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid

C33H43F3N6O4 — CID 134340904

IUPAC6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(-c3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C33H43F3N6O4/c1-21-26(30(43)44)18-27-25(10-13-42(27)29(21)22(2)40-16-14-39(15-17-40)20-33(34,35)36)23-6-7-28(37-19-23)41-11-8-24(9-12-41)38-31(45)46-32(3,4)5/h6-7,10,13,18-19,22,24H,8-9,11-12,14-17,20H2,1-5H3,(H,38,45)(H,43,44)
InChIKeyWVCKYMPHKASIQX-UHFFFAOYSA-N
MW644.74 g/mol
LogP5.74
Rot. Bonds7

About 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid

6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (PubChem CID 134340904) has the molecular formula C33H43F3N6O4 and a molecular weight of 644.74 g/mol. Its IUPAC name is 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.

Molecular Properties

Compound Name6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
PubChem CID134340904
Molecular FormulaC33H43F3N6O4
Molecular Weight644.74 g/mol
Exact Mass644.33
IUPAC Name6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid
SMILESCc1c(C(=O)O)cc2c(-c3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C33H43F3N6O4/c1-21-26(30(43)44)18-27-25(10-13-42(27)29(21)22(2)40-16-14-39(15-17-40)20-33(34,35)36)23-6-7-28(37-19-23)41-11-8-24(9-12-41)38-31(45)46-32(3,4)5/h6-7,10,13,18-19,22,24H,8-9,11-12,14-17,20H2,1-5H3,(H,38,45)(H,43,44)
InChIKeyWVCKYMPHKASIQX-UHFFFAOYSA-N
XLogP5.74
TPSA102.65 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.74
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The IUPAC name of 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid (CID 134340904) is 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid.
What is the SMILES notation for 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The canonical SMILES for 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is Cc1c(C(=O)O)cc2c(-c3ccc(N4CCC(NC(=O)OC(C)(C)C)CC4)nc3)ccn2c1C(C)N1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
The InChIKey is WVCKYMPHKASIQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43F3N6O4/c1-21-26(30(43)44)18-27-25(10-13-42(27)29(21)22(2)40-16-14-39(15-17-40)20-33(34,35)36)23-6-7-28(37-19-23)41-11-8-24(9-12-41)38-31(45)46-32(3,4)5/h6-7,10,13,18-19,22,24H,8-9,11-12,14-17,20H2,1-5H3,(H,38,45)(H,43,44).
What are the key properties of 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid?
6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid has a molecular weight of 644.74 g/mol, XLogP of 5.74, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-[6-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxylic acid is sourced from PubChem (CID 134340904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).