tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate

C38H40F3N5O4 — CID 169265677

IUPACtert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3C(F)(F)F)cc21
InChIInChI=1S/C38H40F3N5O4/c1-37(2,3)50-36(47)46-20-19-31(30(22-46)38(39,40)41)42-27-15-16-28-32(21-27)45(4)44-34(28)29-17-18-33(48-23-25-11-7-5-8-12-25)43-35(29)49-24-26-13-9-6-10-14-26/h5-18,21,30-31,42H,19-20,22-24H2,1-4H3
InChIKeyGHPAWHBGKYGLLC-UHFFFAOYSA-N
MW687.76 g/mol
LogP8.39
Rot. Bonds9

About tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate

tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate (PubChem CID 169265677) has the molecular formula C38H40F3N5O4 and a molecular weight of 687.76 g/mol. Its IUPAC name is tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate
PubChem CID169265677
Molecular FormulaC38H40F3N5O4
Molecular Weight687.76 g/mol
Exact Mass687.30
IUPAC Nametert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate
SMILESCn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3C(F)(F)F)cc21
InChIInChI=1S/C38H40F3N5O4/c1-37(2,3)50-36(47)46-20-19-31(30(22-46)38(39,40)41)42-27-15-16-28-32(21-27)45(4)44-34(28)29-17-18-33(48-23-25-11-7-5-8-12-25)43-35(29)49-24-26-13-9-6-10-14-26/h5-18,21,30-31,42H,19-20,22-24H2,1-4H3
InChIKeyGHPAWHBGKYGLLC-UHFFFAOYSA-N
XLogP8.39
TPSA90.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.76
LogP ≤ 58.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate (CID 169265677) is tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate is Cn1nc(-c2ccc(OCc3ccccc3)nc2OCc2ccccc2)c2ccc(NC3CCN(C(=O)OC(C)(C)C)CC3C(F)(F)F)cc21.
What is the InChIKey of tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate?
The InChIKey is GHPAWHBGKYGLLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40F3N5O4/c1-37(2,3)50-36(47)46-20-19-31(30(22-46)38(39,40)41)42-27-15-16-28-32(21-27)45(4)44-34(28)29-17-18-33(48-23-25-11-7-5-8-12-25)43-35(29)49-24-26-13-9-6-10-14-26/h5-18,21,30-31,42H,19-20,22-24H2,1-4H3.
What are the key properties of tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate?
tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate has a molecular weight of 687.76 g/mol, XLogP of 8.39, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[3-[2,6-bis(phenylmethoxy)-3-pyridinyl]-1-methylindazol-6-yl]amino]-3-(trifluoromethyl)piperidine-1-carboxylate is sourced from PubChem (CID 169265677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).