methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate

C28H27ClFN3O4 — CID 122492997

IUPACmethyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(NC2COC2)C3)c(F)c1
InChIInChI=1S/C28H27ClFN3O4/c1-36-28(35)16-7-9-20(23(30)11-16)26-21-10-8-17(31-18-13-37-14-18)12-24(21)33(32-26)27(34)25-19(15-5-6-15)3-2-4-22(25)29/h2-4,7,9,11,15,17-18,31H,5-6,8,10,12-14H2,1H3
InChIKeyBVCICVQRSSEDNA-UHFFFAOYSA-N
MW523.99 g/mol
LogP4.54
Rot. Bonds6

About methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate

methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate (PubChem CID 122492997) has the molecular formula C28H27ClFN3O4 and a molecular weight of 523.99 g/mol. Its IUPAC name is methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate
PubChem CID122492997
Molecular FormulaC28H27ClFN3O4
Molecular Weight523.99 g/mol
Exact Mass523.17
IUPAC Namemethyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(NC2COC2)C3)c(F)c1
InChIInChI=1S/C28H27ClFN3O4/c1-36-28(35)16-7-9-20(23(30)11-16)26-21-10-8-17(31-18-13-37-14-18)12-24(21)33(32-26)27(34)25-19(15-5-6-15)3-2-4-22(25)29/h2-4,7,9,11,15,17-18,31H,5-6,8,10,12-14H2,1H3
InChIKeyBVCICVQRSSEDNA-UHFFFAOYSA-N
XLogP4.54
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.99
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate (CID 122492997) is methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C3CC3)c3c2CCC(NC2COC2)C3)c(F)c1.
What is the InChIKey of methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate?
The InChIKey is BVCICVQRSSEDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClFN3O4/c1-36-28(35)16-7-9-20(23(30)11-16)26-21-10-8-17(31-18-13-37-14-18)12-24(21)33(32-26)27(34)25-19(15-5-6-15)3-2-4-22(25)29/h2-4,7,9,11,15,17-18,31H,5-6,8,10,12-14H2,1H3.
What are the key properties of methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate?
methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate has a molecular weight of 523.99 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-chloro-6-cyclopropylbenzoyl)-6-(oxetan-3-ylamino)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 122492997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).