tert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate

C27H29FN4O2 — CID 69351089

IUPACtert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate
SMILESCc1cccc(-c2[nH]c(C(C)C)nc2-c2ccc(F)c(-c3cccn3C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C27H29FN4O2/c1-16(2)25-30-23(24(31-25)21-10-7-9-17(3)29-21)18-12-13-20(28)19(15-18)22-11-8-14-32(22)26(33)34-27(4,5)6/h7-16H,1-6H3,(H,30,31)
InChIKeyANBGWEJNJQQUSP-UHFFFAOYSA-N
MW460.55 g/mol
LogP6.96
Rot. Bonds4

About tert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate

tert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate (PubChem CID 69351089) has the molecular formula C27H29FN4O2 and a molecular weight of 460.55 g/mol. Its IUPAC name is tert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate
PubChem CID69351089
Molecular FormulaC27H29FN4O2
Molecular Weight460.55 g/mol
Exact Mass460.23
IUPAC Nametert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate
SMILESCc1cccc(-c2[nH]c(C(C)C)nc2-c2ccc(F)c(-c3cccn3C(=O)OC(C)(C)C)c2)n1
InChIInChI=1S/C27H29FN4O2/c1-16(2)25-30-23(24(31-25)21-10-7-9-17(3)29-21)18-12-13-20(28)19(15-18)22-11-8-14-32(22)26(33)34-27(4,5)6/h7-16H,1-6H3,(H,30,31)
InChIKeyANBGWEJNJQQUSP-UHFFFAOYSA-N
XLogP6.96
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.55
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate (CID 69351089) is tert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate is Cc1cccc(-c2[nH]c(C(C)C)nc2-c2ccc(F)c(-c3cccn3C(=O)OC(C)(C)C)c2)n1.
What is the InChIKey of tert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate?
The InChIKey is ANBGWEJNJQQUSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29FN4O2/c1-16(2)25-30-23(24(31-25)21-10-7-9-17(3)29-21)18-12-13-20(28)19(15-18)22-11-8-14-32(22)26(33)34-27(4,5)6/h7-16H,1-6H3,(H,30,31).
What are the key properties of tert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate?
tert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate has a molecular weight of 460.55 g/mol, XLogP of 6.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-fluoro-5-[5-(6-methyl-2-pyridinyl)-2-propan-2-yl-1H-imidazol-4-yl]phenyl]pyrrole-1-carboxylate is sourced from PubChem (CID 69351089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).