[[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid

C24H20ClF3IN9O4 — CID 71187467

IUPAC[[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid
SMILESCc1cc(I)cc(C(=O)N(C)N(C)C(=O)O)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Cl
InChIInChI=1S/C24H20ClF3IN9O4/c1-12-7-13(29)8-15(22(40)35(2)36(3)23(41)42)19(12)31-21(39)17-9-14(10-37-11-18(32-34-37)24(26,27)28)33-38(17)20-16(25)5-4-6-30-20/h4-9,11H,10H2,1-3H3,(H,31,39)(H,41,42)
InChIKeyUSDMRASCGRLAMB-UHFFFAOYSA-N
MW717.83 g/mol
LogP4.34
Rot. Bonds6

About [[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid

[[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid (PubChem CID 71187467) has the molecular formula C24H20ClF3IN9O4 and a molecular weight of 717.83 g/mol. Its IUPAC name is [[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid.

Molecular Properties

Compound Name[[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid
PubChem CID71187467
Molecular FormulaC24H20ClF3IN9O4
Molecular Weight717.83 g/mol
Exact Mass717.03
IUPAC Name[[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid
SMILESCc1cc(I)cc(C(=O)N(C)N(C)C(=O)O)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Cl
InChIInChI=1S/C24H20ClF3IN9O4/c1-12-7-13(29)8-15(22(40)35(2)36(3)23(41)42)19(12)31-21(39)17-9-14(10-37-11-18(32-34-37)24(26,27)28)33-38(17)20-16(25)5-4-6-30-20/h4-9,11H,10H2,1-3H3,(H,31,39)(H,41,42)
InChIKeyUSDMRASCGRLAMB-UHFFFAOYSA-N
XLogP4.34
TPSA151.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500717.83
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid?
The IUPAC name of [[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid (CID 71187467) is [[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid.
What is the SMILES notation for [[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid?
The canonical SMILES for [[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid is Cc1cc(I)cc(C(=O)N(C)N(C)C(=O)O)c1NC(=O)c1cc(Cn2cc(C(F)(F)F)nn2)nn1-c1ncccc1Cl.
What is the InChIKey of [[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid?
The InChIKey is USDMRASCGRLAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClF3IN9O4/c1-12-7-13(29)8-15(22(40)35(2)36(3)23(41)42)19(12)31-21(39)17-9-14(10-37-11-18(32-34-37)24(26,27)28)33-38(17)20-16(25)5-4-6-30-20/h4-9,11H,10H2,1-3H3,(H,31,39)(H,41,42).
What are the key properties of [[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid?
[[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid has a molecular weight of 717.83 g/mol, XLogP of 4.34, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[1-(3-chloro-2-pyridinyl)-3-[[4-(trifluoromethyl)triazol-1-yl]methyl]pyrazole-5-carbonyl]amino]-5-iodo-3-methylbenzoyl]-methylamino]-methylcarbamic acid is sourced from PubChem (CID 71187467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).