2-[[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-hydroxymethyl]amino]-5-cyano-N-cyclopropyl-3-methylbenzamide

C24H20ClF3N10O2 — CID 130207129

About 2-[[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-hydroxymethyl]amino]-5-cyano-N-cyclopropyl-3-methylbenzamide

2-[[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-hydroxymethyl]amino]-5-cyano-N-cyclopropyl-3-methylbenzamide (PubChem CID 130207129) has the molecular formula C24H20ClF3N10O2 and a molecular weight of 572.94 g/mol. Its IUPAC name is 2-[[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-hydroxymethyl]amino]-5-cyano-N-cyclopropyl-3-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-hydroxymethyl]amino]-5-cyano-N-cyclopropyl-3-methylbenzamide
• PubChem CID: 130207129
• Molecular Formula: C24H20ClF3N10O2
• Molecular Weight: 572.94 g/mol
• Exact Mass: 572.14
• IUPAC Name: 2-[[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-hydroxymethyl]amino]-5-cyano-N-cyclopropyl-3-methylbenzamide
• SMILES: Cc1cc(C#N)cc(C(=O)NC2CC2)c1NC(O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
• InChI: InChI=1S/C24H20ClF3N10O2/c1-12-7-13(10-29)8-16(21(39)31-14-4-5-14)19(12)32-22(40)18-9-15(11-37-35-23(33-36-37)24(26,27)28)34-38(18)20-17(25)3-2-6-30-20/h2-3,6-9,14,22,32,40H,4-5,11H2,1H3,(H,31,39)
• InChIKey: GDHDQVHUSWNKTB-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 159.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.94
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-hydroxymethyl]amino]-5-cyano-N-cyclopropyl-3-methylbenzamide?

The IUPAC name of 2-[[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-hydroxymethyl]amino]-5-cyano-N-cyclopropyl-3-methylbenzamide (CID 130207129) is 2-[[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-hydroxymethyl]amino]-5-cyano-N-cyclopropyl-3-methylbenzamide.

What is the SMILES notation for 2-[[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-hydroxymethyl]amino]-5-cyano-N-cyclopropyl-3-methylbenzamide?

The canonical SMILES for 2-[[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-hydroxymethyl]amino]-5-cyano-N-cyclopropyl-3-methylbenzamide is Cc1cc(C#N)cc(C(=O)NC2CC2)c1NC(O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.

What is the InChIKey of 2-[[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-hydroxymethyl]amino]-5-cyano-N-cyclopropyl-3-methylbenzamide?

The InChIKey is GDHDQVHUSWNKTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3N10O2/c1-12-7-13(10-29)8-16(21(39)31-14-4-5-14)19(12)32-22(40)18-9-15(11-37-35-23(33-36-37)24(26,27)28)34-38(18)20-17(25)3-2-6-30-20/h2-3,6-9,14,22,32,40H,4-5,11H2,1H3,(H,31,39).

What are the key properties of 2-[[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-hydroxymethyl]amino]-5-cyano-N-cyclopropyl-3-methylbenzamide?

2-[[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-hydroxymethyl]amino]-5-cyano-N-cyclopropyl-3-methylbenzamide has a molecular weight of 572.94 g/mol, XLogP of 3.15, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazol-5-yl]-hydroxymethyl]amino]-5-cyano-N-cyclopropyl-3-methylbenzamide is sourced from PubChem (CID 130207129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).