3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide

C22H21F3N6O2 — CID 51040552

IUPAC3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
SMILESCCC(O)(c1cn(Cc2ccn3c(-c4ccc(C)nc4)c(C(N)=O)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H21F3N6O2/c1-3-21(33,22(23,24)25)18-12-30(29-28-18)11-14-6-7-31-16(8-14)9-17(20(26)32)19(31)15-5-4-13(2)27-10-15/h4-10,12,33H,3,11H2,1-2H3,(H2,26,32)
InChIKeyDPLQXRSDQPAXDR-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.21
Rot. Bonds6

About 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide

3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide (PubChem CID 51040552) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide.

Molecular Properties

Compound Name3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
PubChem CID51040552
Molecular FormulaC22H21F3N6O2
Molecular Weight458.44 g/mol
Exact Mass458.17
IUPAC Name3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide
SMILESCCC(O)(c1cn(Cc2ccn3c(-c4ccc(C)nc4)c(C(N)=O)cc3c2)nn1)C(F)(F)F
InChIInChI=1S/C22H21F3N6O2/c1-3-21(33,22(23,24)25)18-12-30(29-28-18)11-14-6-7-31-16(8-14)9-17(20(26)32)19(31)15-5-4-13(2)27-10-15/h4-10,12,33H,3,11H2,1-2H3,(H2,26,32)
InChIKeyDPLQXRSDQPAXDR-UHFFFAOYSA-N
XLogP3.21
TPSA111.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
The IUPAC name of 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide (CID 51040552) is 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide.
What is the SMILES notation for 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
The canonical SMILES for 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide is CCC(O)(c1cn(Cc2ccn3c(-c4ccc(C)nc4)c(C(N)=O)cc3c2)nn1)C(F)(F)F.
What is the InChIKey of 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
The InChIKey is DPLQXRSDQPAXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-3-21(33,22(23,24)25)18-12-30(29-28-18)11-14-6-7-31-16(8-14)9-17(20(26)32)19(31)15-5-4-13(2)27-10-15/h4-10,12,33H,3,11H2,1-2H3,(H2,26,32).
What are the key properties of 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide?
3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.21, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-methyl-3-pyridinyl)-7-[[4-(1,1,1-trifluoro-2-hydroxybutan-2-yl)triazol-1-yl]methyl]indolizine-2-carboxamide is sourced from PubChem (CID 51040552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).