tert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate

C34H37Cl2FN4O3 — CID 135300989

IUPACtert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate
SMILESCC(Oc1ccc2c(c1)c(/C=C(\F)c1ccc(CC3CCCCCC3)nc1)nn2C(=O)OC(C)(C)C)c1c(Cl)cncc1Cl
InChIInChI=1S/C34H37Cl2FN4O3/c1-21(32-27(35)19-38-20-28(32)36)43-25-13-14-31-26(16-25)30(40-41(31)33(42)44-34(2,3)4)17-29(37)23-11-12-24(39-18-23)15-22-9-7-5-6-8-10-22/h11-14,16-22H,5-10,15H2,1-4H3/b29-17-
InChIKeyPQYLNEHNQFKBIN-RHANQZHGSA-N
MW639.60 g/mol
LogP10.04
Rot. Bonds7

About tert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate

tert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate (PubChem CID 135300989) has the molecular formula C34H37Cl2FN4O3 and a molecular weight of 639.60 g/mol. Its IUPAC name is tert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate
PubChem CID135300989
Molecular FormulaC34H37Cl2FN4O3
Molecular Weight639.60 g/mol
Exact Mass638.22
IUPAC Nametert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate
SMILESCC(Oc1ccc2c(c1)c(/C=C(\F)c1ccc(CC3CCCCCC3)nc1)nn2C(=O)OC(C)(C)C)c1c(Cl)cncc1Cl
InChIInChI=1S/C34H37Cl2FN4O3/c1-21(32-27(35)19-38-20-28(32)36)43-25-13-14-31-26(16-25)30(40-41(31)33(42)44-34(2,3)4)17-29(37)23-11-12-24(39-18-23)15-22-9-7-5-6-8-10-22/h11-14,16-22H,5-10,15H2,1-4H3/b29-17-
InChIKeyPQYLNEHNQFKBIN-RHANQZHGSA-N
XLogP10.04
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.60
LogP ≤ 510.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate?
The IUPAC name of tert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate (CID 135300989) is tert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate is CC(Oc1ccc2c(c1)c(/C=C(\F)c1ccc(CC3CCCCCC3)nc1)nn2C(=O)OC(C)(C)C)c1c(Cl)cncc1Cl.
What is the InChIKey of tert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate?
The InChIKey is PQYLNEHNQFKBIN-RHANQZHGSA-N. The full InChI is InChI=1S/C34H37Cl2FN4O3/c1-21(32-27(35)19-38-20-28(32)36)43-25-13-14-31-26(16-25)30(40-41(31)33(42)44-34(2,3)4)17-29(37)23-11-12-24(39-18-23)15-22-9-7-5-6-8-10-22/h11-14,16-22H,5-10,15H2,1-4H3/b29-17-.
What are the key properties of tert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate?
tert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate has a molecular weight of 639.60 g/mol, XLogP of 10.04, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(Z)-2-[6-(cycloheptylmethyl)-3-pyridinyl]-2-fluoroethenyl]-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]indazole-1-carboxylate is sourced from PubChem (CID 135300989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).