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

C29H29ClF3N9O4 — CID 58047941

IUPACcyclobutyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate
SMILESCc1cc(C(=O)OC2CCC2)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C29H29ClF3N9O4/c1-15-11-16(26(45)46-18-7-5-8-18)12-19(24(43)36-28(2,3)4)22(15)35-25(44)21-13-17(14-41-39-27(37-40-41)29(31,32)33)38-42(21)23-20(30)9-6-10-34-23/h6,9-13,18H,5,7-8,14H2,1-4H3,(H,35,44)(H,36,43)
InChIKeyIMXJVJVEMXHVAS-UHFFFAOYSA-N
MW660.06 g/mol
LogP4.77
Rot. Bonds8

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

cyclobutyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate (PubChem CID 58047941) has the molecular formula C29H29ClF3N9O4 and a molecular weight of 660.06 g/mol. Its IUPAC name is cyclobutyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate.

Molecular Properties

Compound Namecyclobutyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate
PubChem CID58047941
Molecular FormulaC29H29ClF3N9O4
Molecular Weight660.06 g/mol
Exact Mass659.20
IUPAC Namecyclobutyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate
SMILESCc1cc(C(=O)OC2CCC2)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl
InChIInChI=1S/C29H29ClF3N9O4/c1-15-11-16(26(45)46-18-7-5-8-18)12-19(24(43)36-28(2,3)4)22(15)35-25(44)21-13-17(14-41-39-27(37-40-41)29(31,32)33)38-42(21)23-20(30)9-6-10-34-23/h6,9-13,18H,5,7-8,14H2,1-4H3,(H,35,44)(H,36,43)
InChIKeyIMXJVJVEMXHVAS-UHFFFAOYSA-N
XLogP4.77
TPSA158.81 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.06
LogP ≤ 54.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate?
The IUPAC name of cyclobutyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate (CID 58047941) is cyclobutyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate.
What is the SMILES notation for cyclobutyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate?
The canonical SMILES for cyclobutyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate is Cc1cc(C(=O)OC2CCC2)cc(C(=O)NC(C)(C)C)c1NC(=O)c1cc(Cn2nnc(C(F)(F)F)n2)nn1-c1ncccc1Cl.
What is the InChIKey of cyclobutyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate?
The InChIKey is IMXJVJVEMXHVAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClF3N9O4/c1-15-11-16(26(45)46-18-7-5-8-18)12-19(24(43)36-28(2,3)4)22(15)35-25(44)21-13-17(14-41-39-27(37-40-41)29(31,32)33)38-42(21)23-20(30)9-6-10-34-23/h6,9-13,18H,5,7-8,14H2,1-4H3,(H,35,44)(H,36,43).
What are the key properties of cyclobutyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate?
cyclobutyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate has a molecular weight of 660.06 g/mol, XLogP of 4.77, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl 3-(tert-butylcarbamoyl)-4-[[1-(3-chloro-2-pyridinyl)-3-[[5-(trifluoromethyl)tetrazol-2-yl]methyl]pyrazole-5-carbonyl]amino]-5-methylbenzoate is sourced from PubChem (CID 58047941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).