ethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate

C30H35F3N4O6 — CID 146273244

IUPACethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(CCCOc2ccn3c(-c4cc(OC)c(C(=O)NC5CC5)c(OC(F)F)c4)cnc3c2)CC1
InChIInChI=1S/C30H35F3N4O6/c1-3-41-28(39)30(33)8-12-36(13-9-30)10-4-14-42-21-7-11-37-22(18-34-25(37)17-21)19-15-23(40-2)26(24(16-19)43-29(31)32)27(38)35-20-5-6-20/h7,11,15-18,20,29H,3-6,8-10,12-14H2,1-2H3,(H,35,38)
InChIKeyMRQZDSCRLGDCHH-UHFFFAOYSA-N
MW604.63 g/mol
LogP4.64
Rot. Bonds13

About ethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate

ethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate (PubChem CID 146273244) has the molecular formula C30H35F3N4O6 and a molecular weight of 604.63 g/mol. Its IUPAC name is ethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate
PubChem CID146273244
Molecular FormulaC30H35F3N4O6
Molecular Weight604.63 g/mol
Exact Mass604.25
IUPAC Nameethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(CCCOc2ccn3c(-c4cc(OC)c(C(=O)NC5CC5)c(OC(F)F)c4)cnc3c2)CC1
InChIInChI=1S/C30H35F3N4O6/c1-3-41-28(39)30(33)8-12-36(13-9-30)10-4-14-42-21-7-11-37-22(18-34-25(37)17-21)19-15-23(40-2)26(24(16-19)43-29(31)32)27(38)35-20-5-6-20/h7,11,15-18,20,29H,3-6,8-10,12-14H2,1-2H3,(H,35,38)
InChIKeyMRQZDSCRLGDCHH-UHFFFAOYSA-N
XLogP4.64
TPSA103.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.63
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate?
The IUPAC name of ethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate (CID 146273244) is ethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate is CCOC(=O)C1(F)CCN(CCCOc2ccn3c(-c4cc(OC)c(C(=O)NC5CC5)c(OC(F)F)c4)cnc3c2)CC1.
What is the InChIKey of ethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate?
The InChIKey is MRQZDSCRLGDCHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35F3N4O6/c1-3-41-28(39)30(33)8-12-36(13-9-30)10-4-14-42-21-7-11-37-22(18-34-25(37)17-21)19-15-23(40-2)26(24(16-19)43-29(31)32)27(38)35-20-5-6-20/h7,11,15-18,20,29H,3-6,8-10,12-14H2,1-2H3,(H,35,38).
What are the key properties of ethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate?
ethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate has a molecular weight of 604.63 g/mol, XLogP of 4.64, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-[3-[4-(cyclopropylcarbamoyl)-3-(difluoromethoxy)-5-methoxyphenyl]imidazo[1,2-a]pyridin-7-yl]oxypropyl]-4-fluoropiperidine-4-carboxylate is sourced from PubChem (CID 146273244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).