methyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate

C36H35F3N6O5 — CID 167316761

IUPACmethyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cncc(-c3cc(C)c4c(c3)c(C(C)=O)nn4CC(=O)N3C4CC[C@@H](C4)C3C(=O)Nc3nc(C(F)(F)F)ccc3C)c2)CC1
InChIInChI=1S/C36H35F3N6O5/c1-18-5-8-27(36(37,38)39)41-32(18)42-33(48)31-21-6-7-25(13-21)45(31)28(47)17-44-30-19(2)11-22(14-26(30)29(43-44)20(3)46)23-12-24(16-40-15-23)35(9-10-35)34(49)50-4/h5,8,11-12,14-16,21,25,31H,6-7,9-10,13,17H2,1-4H3,(H,41,42,48)/t21-,25?,31?/m0/s1
InChIKeyPAJYGPGWTAFUOP-QVTLEXBESA-N
MW688.71 g/mol
LogP5.55
Rot. Bonds8

About methyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate

methyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate (PubChem CID 167316761) has the molecular formula C36H35F3N6O5 and a molecular weight of 688.71 g/mol. Its IUPAC name is methyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate
PubChem CID167316761
Molecular FormulaC36H35F3N6O5
Molecular Weight688.71 g/mol
Exact Mass688.26
IUPAC Namemethyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate
SMILESCOC(=O)C1(c2cncc(-c3cc(C)c4c(c3)c(C(C)=O)nn4CC(=O)N3C4CC[C@@H](C4)C3C(=O)Nc3nc(C(F)(F)F)ccc3C)c2)CC1
InChIInChI=1S/C36H35F3N6O5/c1-18-5-8-27(36(37,38)39)41-32(18)42-33(48)31-21-6-7-25(13-21)45(31)28(47)17-44-30-19(2)11-22(14-26(30)29(43-44)20(3)46)23-12-24(16-40-15-23)35(9-10-35)34(49)50-4/h5,8,11-12,14-16,21,25,31H,6-7,9-10,13,17H2,1-4H3,(H,41,42,48)/t21-,25?,31?/m0/s1
InChIKeyPAJYGPGWTAFUOP-QVTLEXBESA-N
XLogP5.55
TPSA136.38 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.71
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze methyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate (CID 167316761) is methyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate is COC(=O)C1(c2cncc(-c3cc(C)c4c(c3)c(C(C)=O)nn4CC(=O)N3C4CC[C@@H](C4)C3C(=O)Nc3nc(C(F)(F)F)ccc3C)c2)CC1.
What is the InChIKey of methyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
The InChIKey is PAJYGPGWTAFUOP-QVTLEXBESA-N. The full InChI is InChI=1S/C36H35F3N6O5/c1-18-5-8-27(36(37,38)39)41-32(18)42-33(48)31-21-6-7-25(13-21)45(31)28(47)17-44-30-19(2)11-22(14-26(30)29(43-44)20(3)46)23-12-24(16-40-15-23)35(9-10-35)34(49)50-4/h5,8,11-12,14-16,21,25,31H,6-7,9-10,13,17H2,1-4H3,(H,41,42,48)/t21-,25?,31?/m0/s1.
What are the key properties of methyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate?
methyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate has a molecular weight of 688.71 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[5-[3-acetyl-7-methyl-1-[2-[(4S)-3-[[3-methyl-6-(trifluoromethyl)-2-pyridinyl]carbamoyl]-2-azabicyclo[2.2.1]heptan-2-yl]-2-oxoethyl]indazol-5-yl]-3-pyridinyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 167316761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).