tert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate

C31H32FN7O3 — CID 176754508

IUPACtert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCn1ncc2cc(-c3cc(C(N)=O)c(N4CCCN(C(=O)OC(C)(C)C)CC4)nc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C31H32FN7O3/c1-31(2,3)42-30(41)39-11-5-10-38(12-13-39)29-24(28(34)40)16-23(19-8-9-26-22(14-19)18-35-37(26)4)27(36-29)20-6-7-21(17-33)25(32)15-20/h6-9,14-16,18H,5,10-13H2,1-4H3,(H2,34,40)
InChIKeyMXGIZTFPVUBGLC-UHFFFAOYSA-N
MW569.64 g/mol
LogP4.86
Rot. Bonds4

About tert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate

tert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate (PubChem CID 176754508) has the molecular formula C31H32FN7O3 and a molecular weight of 569.64 g/mol. Its IUPAC name is tert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
PubChem CID176754508
Molecular FormulaC31H32FN7O3
Molecular Weight569.64 g/mol
Exact Mass569.26
IUPAC Nametert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate
SMILESCn1ncc2cc(-c3cc(C(N)=O)c(N4CCCN(C(=O)OC(C)(C)C)CC4)nc3-c3ccc(C#N)c(F)c3)ccc21
InChIInChI=1S/C31H32FN7O3/c1-31(2,3)42-30(41)39-11-5-10-38(12-13-39)29-24(28(34)40)16-23(19-8-9-26-22(14-19)18-35-37(26)4)27(36-29)20-6-7-21(17-33)25(32)15-20/h6-9,14-16,18H,5,10-13H2,1-4H3,(H2,34,40)
InChIKeyMXGIZTFPVUBGLC-UHFFFAOYSA-N
XLogP4.86
TPSA130.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.64
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate (CID 176754508) is tert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate is Cn1ncc2cc(-c3cc(C(N)=O)c(N4CCCN(C(=O)OC(C)(C)C)CC4)nc3-c3ccc(C#N)c(F)c3)ccc21.
What is the InChIKey of tert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
The InChIKey is MXGIZTFPVUBGLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32FN7O3/c1-31(2,3)42-30(41)39-11-5-10-38(12-13-39)29-24(28(34)40)16-23(19-8-9-26-22(14-19)18-35-37(26)4)27(36-29)20-6-7-21(17-33)25(32)15-20/h6-9,14-16,18H,5,10-13H2,1-4H3,(H2,34,40).
What are the key properties of tert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate?
tert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate has a molecular weight of 569.64 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-carbamoyl-6-(4-cyano-3-fluorophenyl)-5-(1-methylindazol-5-yl)-2-pyridinyl]-1,4-diazepane-1-carboxylate is sourced from PubChem (CID 176754508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).