tert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate

C34H45FN6O5 — CID 56653072

IUPACtert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OC4CCN(CC(=O)OC(C)(C)C)CC4)cc32)CC1
InChIInChI=1S/C34H45FN6O5/c1-21(2)37-31(43)23-8-12-25(13-9-23)41-28-18-29(45-26-14-16-40(17-15-26)20-30(42)46-34(3,4)5)36-19-27(28)38-33(41)39-32(44)22-6-10-24(35)11-7-22/h6-7,10-11,18-19,21,23,25-26H,8-9,12-17,20H2,1-5H3,(H,37,43)(H,38,39,44)
InChIKeyTXGTVDCUMPBIBN-UHFFFAOYSA-N
MW636.77 g/mol
LogP5.26
Rot. Bonds9

About tert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate

tert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate (PubChem CID 56653072) has the molecular formula C34H45FN6O5 and a molecular weight of 636.77 g/mol. Its IUPAC name is tert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate
PubChem CID56653072
Molecular FormulaC34H45FN6O5
Molecular Weight636.77 g/mol
Exact Mass636.34
IUPAC Nametert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate
SMILESCC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OC4CCN(CC(=O)OC(C)(C)C)CC4)cc32)CC1
InChIInChI=1S/C34H45FN6O5/c1-21(2)37-31(43)23-8-12-25(13-9-23)41-28-18-29(45-26-14-16-40(17-15-26)20-30(42)46-34(3,4)5)36-19-27(28)38-33(41)39-32(44)22-6-10-24(35)11-7-22/h6-7,10-11,18-19,21,23,25-26H,8-9,12-17,20H2,1-5H3,(H,37,43)(H,38,39,44)
InChIKeyTXGTVDCUMPBIBN-UHFFFAOYSA-N
XLogP5.26
TPSA127.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.77
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate (CID 56653072) is tert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate is CC(C)NC(=O)C1CCC(n2c(NC(=O)c3ccc(F)cc3)nc3cnc(OC4CCN(CC(=O)OC(C)(C)C)CC4)cc32)CC1.
What is the InChIKey of tert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate?
The InChIKey is TXGTVDCUMPBIBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45FN6O5/c1-21(2)37-31(43)23-8-12-25(13-9-23)41-28-18-29(45-26-14-16-40(17-15-26)20-30(42)46-34(3,4)5)36-19-27(28)38-33(41)39-32(44)22-6-10-24(35)11-7-22/h6-7,10-11,18-19,21,23,25-26H,8-9,12-17,20H2,1-5H3,(H,37,43)(H,38,39,44).
What are the key properties of tert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate?
tert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate has a molecular weight of 636.77 g/mol, XLogP of 5.26, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[2-[(4-fluorobenzoyl)amino]-1-[4-(propan-2-ylcarbamoyl)cyclohexyl]imidazo[4,5-c]pyridin-6-yl]oxypiperidin-1-yl]acetate is sourced from PubChem (CID 56653072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).