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

C34H42F3N7O3 — CID 138733409

IUPACN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc3c(-c4cnn(C5CCOCC5)c4)ccn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c(=O)[nH]1
InChIInChI=1S/C34H42F3N7O3/c1-21-15-22(2)40-33(46)29(21)18-38-32(45)28-16-30-27(25-17-39-44(19-25)26-6-13-47-14-7-26)5-8-43(30)31(23(28)3)24(4)42-11-9-41(10-12-42)20-34(35,36)37/h5,8,15-17,19,24,26H,6-7,9-14,18,20H2,1-4H3,(H,38,45)(H,40,46)
InChIKeyHTTUWTUKYHNTFC-UHFFFAOYSA-N
MW653.75 g/mol
LogP4.94
Rot. Bonds8

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

N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (PubChem CID 138733409) has the molecular formula C34H42F3N7O3 and a molecular weight of 653.75 g/mol. Its IUPAC name is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.

Molecular Properties

Compound NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
PubChem CID138733409
Molecular FormulaC34H42F3N7O3
Molecular Weight653.75 g/mol
Exact Mass653.33
IUPAC NameN-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc3c(-c4cnn(C5CCOCC5)c4)ccn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c(=O)[nH]1
InChIInChI=1S/C34H42F3N7O3/c1-21-15-22(2)40-33(46)29(21)18-38-32(45)28-16-30-27(25-17-39-44(19-25)26-6-13-47-14-7-26)5-8-43(30)31(23(28)3)24(4)42-11-9-41(10-12-42)20-34(35,36)37/h5,8,15-17,19,24,26H,6-7,9-14,18,20H2,1-4H3,(H,38,45)(H,40,46)
InChIKeyHTTUWTUKYHNTFC-UHFFFAOYSA-N
XLogP4.94
TPSA99.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.75
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The IUPAC name of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (CID 138733409) is N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.
What is the SMILES notation for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The canonical SMILES for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is Cc1cc(C)c(CNC(=O)c2cc3c(-c4cnn(C5CCOCC5)c4)ccn3c(C(C)N3CCN(CC(F)(F)F)CC3)c2C)c(=O)[nH]1.
What is the InChIKey of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The InChIKey is HTTUWTUKYHNTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42F3N7O3/c1-21-15-22(2)40-33(46)29(21)18-38-32(45)28-16-30-27(25-17-39-44(19-25)26-6-13-47-14-7-26)5-8-43(30)31(23(28)3)24(4)42-11-9-41(10-12-42)20-34(35,36)37/h5,8,15-17,19,24,26H,6-7,9-14,18,20H2,1-4H3,(H,38,45)(H,40,46).
What are the key properties of N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide has a molecular weight of 653.75 g/mol, XLogP of 4.94, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-1-[1-(oxan-4-yl)pyrazol-4-yl]-5-[1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is sourced from PubChem (CID 138733409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).