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

C31H34ClF3N6O3 — CID 138733444

IUPAC1-(2-chloro-4-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccnc(Cl)c3)ccn2c([C@H](C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C31H34ClF3N6O3/c1-18-13-26(44-4)24(30(43)38-18)16-37-29(42)23-15-25-22(21-5-7-36-27(32)14-21)6-8-41(25)28(19(23)2)20(3)40-11-9-39(10-12-40)17-31(33,34)35/h5-8,13-15,20H,9-12,16-17H2,1-4H3,(H,37,42)(H,38,43)/t20-/m0/s1
InChIKeySMVJKMGRVXOURQ-FQEVSTJZSA-N
MW631.10 g/mol
LogP5.14
Rot. Bonds8

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

1-(2-chloro-4-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (PubChem CID 138733444) has the molecular formula C31H34ClF3N6O3 and a molecular weight of 631.10 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
PubChem CID138733444
Molecular FormulaC31H34ClF3N6O3
Molecular Weight631.10 g/mol
Exact Mass630.23
IUPAC Name1-(2-chloro-4-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide
SMILESCOc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccnc(Cl)c3)ccn2c([C@H](C)N2CCN(CC(F)(F)F)CC2)c1C
InChIInChI=1S/C31H34ClF3N6O3/c1-18-13-26(44-4)24(30(43)38-18)16-37-29(42)23-15-25-22(21-5-7-36-27(32)14-21)6-8-41(25)28(19(23)2)20(3)40-11-9-39(10-12-40)17-31(33,34)35/h5-8,13-15,20H,9-12,16-17H2,1-4H3,(H,37,42)(H,38,43)/t20-/m0/s1
InChIKeySMVJKMGRVXOURQ-FQEVSTJZSA-N
XLogP5.14
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.10
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide (CID 138733444) is 1-(2-chloro-4-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is COc1cc(C)[nH]c(=O)c1CNC(=O)c1cc2c(-c3ccnc(Cl)c3)ccn2c([C@H](C)N2CCN(CC(F)(F)F)CC2)c1C.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
The InChIKey is SMVJKMGRVXOURQ-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H34ClF3N6O3/c1-18-13-26(44-4)24(30(43)38-18)16-37-29(42)23-15-25-22(21-5-7-36-27(32)14-21)6-8-41(25)28(19(23)2)20(3)40-11-9-39(10-12-40)17-31(33,34)35/h5-8,13-15,20H,9-12,16-17H2,1-4H3,(H,37,42)(H,38,43)/t20-/m0/s1.
What are the key properties of 1-(2-chloro-4-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide?
1-(2-chloro-4-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide has a molecular weight of 631.10 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-N-[(4-methoxy-6-methyl-2-oxo-1H-pyridin-3-yl)methyl]-6-methyl-5-[(1S)-1-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]ethyl]indolizine-7-carboxamide is sourced from PubChem (CID 138733444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).