ethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate

C21H20ClF3N4O2 — CID 155671190

IUPACethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C3CCN(c4ncc(C(F)(F)F)cc4Cl)C3)nn(C)c2c1
InChIInChI=1S/C21H20ClF3N4O2/c1-3-31-20(30)12-4-5-15-17(8-12)28(2)27-18(15)13-6-7-29(11-13)19-16(22)9-14(10-26-19)21(23,24)25/h4-5,8-10,13H,3,6-7,11H2,1-2H3
InChIKeyITXFGMJMGMMPKC-UHFFFAOYSA-N
MW452.86 g/mol
LogP4.81
Rot. Bonds4

About ethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate

ethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate (PubChem CID 155671190) has the molecular formula C21H20ClF3N4O2 and a molecular weight of 452.86 g/mol. Its IUPAC name is ethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate
PubChem CID155671190
Molecular FormulaC21H20ClF3N4O2
Molecular Weight452.86 g/mol
Exact Mass452.12
IUPAC Nameethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate
SMILESCCOC(=O)c1ccc2c(C3CCN(c4ncc(C(F)(F)F)cc4Cl)C3)nn(C)c2c1
InChIInChI=1S/C21H20ClF3N4O2/c1-3-31-20(30)12-4-5-15-17(8-12)28(2)27-18(15)13-6-7-29(11-13)19-16(22)9-14(10-26-19)21(23,24)25/h4-5,8-10,13H,3,6-7,11H2,1-2H3
InChIKeyITXFGMJMGMMPKC-UHFFFAOYSA-N
XLogP4.81
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.86
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate?
The IUPAC name of ethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate (CID 155671190) is ethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate.
What is the SMILES notation for ethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate?
The canonical SMILES for ethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate is CCOC(=O)c1ccc2c(C3CCN(c4ncc(C(F)(F)F)cc4Cl)C3)nn(C)c2c1.
What is the InChIKey of ethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate?
The InChIKey is ITXFGMJMGMMPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClF3N4O2/c1-3-31-20(30)12-4-5-15-17(8-12)28(2)27-18(15)13-6-7-29(11-13)19-16(22)9-14(10-26-19)21(23,24)25/h4-5,8-10,13H,3,6-7,11H2,1-2H3.
What are the key properties of ethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate?
ethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate has a molecular weight of 452.86 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrrolidin-3-yl]-1-methylindazole-6-carboxylate is sourced from PubChem (CID 155671190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).