2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid

C24H26ClF3N6O5S — CID 57474401

IUPAC2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid
SMILESCC(C)N1CCC(NC(=O)c2cc(C(=O)NC(C(=O)O)C(F)(F)F)nn2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIInChI=1S/C24H26ClF3N6O5S/c1-12(2)33-7-5-13(6-8-33)29-22(36)16-10-15(21(35)30-20(23(37)38)24(26,27)28)31-34(16)11-14-9-17(39-32-14)18-3-4-19(25)40-18/h3-4,9-10,12-13,20H,5-8,11H2,1-2H3,(H,29,36)(H,30,35)(H,37,38)
InChIKeyLNSAXVOIIHJKAG-UHFFFAOYSA-N
MW603.02 g/mol
LogP3.65
Rot. Bonds9

About 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid

2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid (PubChem CID 57474401) has the molecular formula C24H26ClF3N6O5S and a molecular weight of 603.02 g/mol. Its IUPAC name is 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid.

Molecular Properties

Compound Name2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid
PubChem CID57474401
Molecular FormulaC24H26ClF3N6O5S
Molecular Weight603.02 g/mol
Exact Mass602.13
IUPAC Name2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid
SMILESCC(C)N1CCC(NC(=O)c2cc(C(=O)NC(C(=O)O)C(F)(F)F)nn2Cc2cc(-c3ccc(Cl)s3)on2)CC1
InChIInChI=1S/C24H26ClF3N6O5S/c1-12(2)33-7-5-13(6-8-33)29-22(36)16-10-15(21(35)30-20(23(37)38)24(26,27)28)31-34(16)11-14-9-17(39-32-14)18-3-4-19(25)40-18/h3-4,9-10,12-13,20H,5-8,11H2,1-2H3,(H,29,36)(H,30,35)(H,37,38)
InChIKeyLNSAXVOIIHJKAG-UHFFFAOYSA-N
XLogP3.65
TPSA142.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.02
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid?
The IUPAC name of 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid (CID 57474401) is 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid.
What is the SMILES notation for 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid?
The canonical SMILES for 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid is CC(C)N1CCC(NC(=O)c2cc(C(=O)NC(C(=O)O)C(F)(F)F)nn2Cc2cc(-c3ccc(Cl)s3)on2)CC1.
What is the InChIKey of 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid?
The InChIKey is LNSAXVOIIHJKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClF3N6O5S/c1-12(2)33-7-5-13(6-8-33)29-22(36)16-10-15(21(35)30-20(23(37)38)24(26,27)28)31-34(16)11-14-9-17(39-32-14)18-3-4-19(25)40-18/h3-4,9-10,12-13,20H,5-8,11H2,1-2H3,(H,29,36)(H,30,35)(H,37,38).
What are the key properties of 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid?
2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid has a molecular weight of 603.02 g/mol, XLogP of 3.65, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-5-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]pyrazole-3-carbonyl]amino]-3,3,3-trifluoropropanoic acid is sourced from PubChem (CID 57474401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).