3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

C26H31FN6O3 — CID 158532685

IUPAC3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H](c3ncn[nH]3)C(C)(C)C)n3c2CCCC3)ccc1F
InChIInChI=1S/C26H31FN6O3/c1-14-12-16(9-10-17(14)27)30-24(35)19-15(2)20(33-11-7-6-8-18(19)33)21(34)25(36)31-22(26(3,4)5)23-28-13-29-32-23/h9-10,12-13,22H,6-8,11H2,1-5H3,(H,30,35)(H,31,36)(H,28,29,32)/t22-/m0/s1
InChIKeyNVIXAIJAAPBGGD-QFIPXVFZSA-N
MW494.57 g/mol
LogP4.04
Rot. Bonds6

About 3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide

3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide (PubChem CID 158532685) has the molecular formula C26H31FN6O3 and a molecular weight of 494.57 g/mol. Its IUPAC name is 3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide.

Molecular Properties

Compound Name3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
PubChem CID158532685
Molecular FormulaC26H31FN6O3
Molecular Weight494.57 g/mol
Exact Mass494.24
IUPAC Name3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide
SMILESCc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H](c3ncn[nH]3)C(C)(C)C)n3c2CCCC3)ccc1F
InChIInChI=1S/C26H31FN6O3/c1-14-12-16(9-10-17(14)27)30-24(35)19-15(2)20(33-11-7-6-8-18(19)33)21(34)25(36)31-22(26(3,4)5)23-28-13-29-32-23/h9-10,12-13,22H,6-8,11H2,1-5H3,(H,30,35)(H,31,36)(H,28,29,32)/t22-/m0/s1
InChIKeyNVIXAIJAAPBGGD-QFIPXVFZSA-N
XLogP4.04
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.57
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The IUPAC name of 3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide (CID 158532685) is 3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide.
What is the SMILES notation for 3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The canonical SMILES for 3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide is Cc1cc(NC(=O)c2c(C)c(C(=O)C(=O)N[C@@H](c3ncn[nH]3)C(C)(C)C)n3c2CCCC3)ccc1F.
What is the InChIKey of 3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
The InChIKey is NVIXAIJAAPBGGD-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H31FN6O3/c1-14-12-16(9-10-17(14)27)30-24(35)19-15(2)20(33-11-7-6-8-18(19)33)21(34)25(36)31-22(26(3,4)5)23-28-13-29-32-23/h9-10,12-13,22H,6-8,11H2,1-5H3,(H,30,35)(H,31,36)(H,28,29,32)/t22-/m0/s1.
What are the key properties of 3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide?
3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide has a molecular weight of 494.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[(1R)-2,2-dimethyl-1-(1H-1,2,4-triazol-5-yl)propyl]amino]-2-oxoacetyl]-N-(4-fluoro-3-methylphenyl)-2-methyl-5,6,7,8-tetrahydroindolizine-1-carboxamide is sourced from PubChem (CID 158532685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).