tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate

C27H31FN6O3 — CID 175593388

IUPACtert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate
SMILESCc1cn2cc(NC(=O)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c4cc(C)[nH]c34)cc(F)c2n1
InChIInChI=1S/C27H31FN6O3/c1-16-12-20-22(32-8-10-33(11-9-32)26(36)37-27(3,4)5)7-6-19(23(20)29-16)25(35)31-18-13-21(28)24-30-17(2)14-34(24)15-18/h6-7,12-15,29H,8-11H2,1-5H3,(H,31,35)
InChIKeyNYOUQBFYWPHSFO-UHFFFAOYSA-N
MW506.58 g/mol
LogP4.88
Rot. Bonds3

About tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate

tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate (PubChem CID 175593388) has the molecular formula C27H31FN6O3 and a molecular weight of 506.58 g/mol. Its IUPAC name is tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate
PubChem CID175593388
Molecular FormulaC27H31FN6O3
Molecular Weight506.58 g/mol
Exact Mass506.24
IUPAC Nametert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate
SMILESCc1cn2cc(NC(=O)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c4cc(C)[nH]c34)cc(F)c2n1
InChIInChI=1S/C27H31FN6O3/c1-16-12-20-22(32-8-10-33(11-9-32)26(36)37-27(3,4)5)7-6-19(23(20)29-16)25(35)31-18-13-21(28)24-30-17(2)14-34(24)15-18/h6-7,12-15,29H,8-11H2,1-5H3,(H,31,35)
InChIKeyNYOUQBFYWPHSFO-UHFFFAOYSA-N
XLogP4.88
TPSA94.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate (CID 175593388) is tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate is Cc1cn2cc(NC(=O)c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)c4cc(C)[nH]c34)cc(F)c2n1.
What is the InChIKey of tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate?
The InChIKey is NYOUQBFYWPHSFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN6O3/c1-16-12-20-22(32-8-10-33(11-9-32)26(36)37-27(3,4)5)7-6-19(23(20)29-16)25(35)31-18-13-21(28)24-30-17(2)14-34(24)15-18/h6-7,12-15,29H,8-11H2,1-5H3,(H,31,35).
What are the key properties of tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate?
tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate has a molecular weight of 506.58 g/mol, XLogP of 4.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[7-[(8-fluoro-2-methylimidazo[1,2-a]pyridin-6-yl)carbamoyl]-2-methyl-1H-indol-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 175593388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).