cyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate

C30H29ClF5N9O4 — CID 58047949

IUPACcyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate
SMILESCc1cc(C(=O)OCC2CC2)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C30H29ClF5N9O4/c1-15-10-17(26(48)49-14-16-7-8-16)11-19(24(46)39-28(2,3)4)22(15)38-25(47)21-12-18(41-45(21)23-20(31)6-5-9-37-23)13-44-42-27(40-43-44)29(32,33)30(34,35)36/h5-6,9-12,16H,7-8,13-14H2,1-4H3,(H,38,47)(H,39,46)
InChIKeySONTTYMXINSYOY-UHFFFAOYSA-N
MW710.06 g/mol
LogP5.27
Rot. Bonds10

About cyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate

cyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate (PubChem CID 58047949) has the molecular formula C30H29ClF5N9O4 and a molecular weight of 710.06 g/mol. Its IUPAC name is cyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Namecyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate
PubChem CID58047949
Molecular FormulaC30H29ClF5N9O4
Molecular Weight710.06 g/mol
Exact Mass709.20
IUPAC Namecyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate
SMILESCc1cc(C(=O)OCC2CC2)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C30H29ClF5N9O4/c1-15-10-17(26(48)49-14-16-7-8-16)11-19(24(46)39-28(2,3)4)22(15)38-25(47)21-12-18(41-45(21)23-20(31)6-5-9-37-23)13-44-42-27(40-43-44)29(32,33)30(34,35)36/h5-6,9-12,16H,7-8,13-14H2,1-4H3,(H,38,47)(H,39,46)
InChIKeySONTTYMXINSYOY-UHFFFAOYSA-N
XLogP5.27
TPSA158.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.06
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate?
The IUPAC name of cyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate (CID 58047949) is cyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate.
What is the SMILES notation for cyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate?
The canonical SMILES for cyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate is Cc1cc(C(=O)OCC2CC2)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of cyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate?
The InChIKey is SONTTYMXINSYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClF5N9O4/c1-15-10-17(26(48)49-14-16-7-8-16)11-19(24(46)39-28(2,3)4)22(15)38-25(47)21-12-18(41-45(21)23-20(31)6-5-9-37-23)13-44-42-27(40-43-44)29(32,33)30(34,35)36/h5-6,9-12,16H,7-8,13-14H2,1-4H3,(H,38,47)(H,39,46).
What are the key properties of cyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate?
cyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate has a molecular weight of 710.06 g/mol, XLogP of 5.27, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(1,1,2,2,2-pentafluoroethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate is sourced from PubChem (CID 58047949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).