tert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate

C27H29F2N5O3 — CID 135241504

IUPACtert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc3ncc(-c4ccc(-c5cnn(C(F)F)c5)cc4)n23)CC1
InChIInChI=1S/C27H29F2N5O3/c1-27(2,3)37-26(35)32-13-11-21(12-14-32)36-24-6-4-5-23-30-16-22(34(23)24)19-9-7-18(8-10-19)20-15-31-33(17-20)25(28)29/h4-10,15-17,21,25H,11-14H2,1-3H3
InChIKeySTGADZVNKYZOHU-UHFFFAOYSA-N
MW509.56 g/mol
LogP6.04
Rot. Bonds5

About tert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate

tert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate (PubChem CID 135241504) has the molecular formula C27H29F2N5O3 and a molecular weight of 509.56 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate
PubChem CID135241504
Molecular FormulaC27H29F2N5O3
Molecular Weight509.56 g/mol
Exact Mass509.22
IUPAC Nametert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Oc2cccc3ncc(-c4ccc(-c5cnn(C(F)F)c5)cc4)n23)CC1
InChIInChI=1S/C27H29F2N5O3/c1-27(2,3)37-26(35)32-13-11-21(12-14-32)36-24-6-4-5-23-30-16-22(34(23)24)19-9-7-18(8-10-19)20-15-31-33(17-20)25(28)29/h4-10,15-17,21,25H,11-14H2,1-3H3
InChIKeySTGADZVNKYZOHU-UHFFFAOYSA-N
XLogP6.04
TPSA73.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate (CID 135241504) is tert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Oc2cccc3ncc(-c4ccc(-c5cnn(C(F)F)c5)cc4)n23)CC1.
What is the InChIKey of tert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate?
The InChIKey is STGADZVNKYZOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N5O3/c1-27(2,3)37-26(35)32-13-11-21(12-14-32)36-24-6-4-5-23-30-16-22(34(23)24)19-9-7-18(8-10-19)20-15-31-33(17-20)25(28)29/h4-10,15-17,21,25H,11-14H2,1-3H3.
What are the key properties of tert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate?
tert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate has a molecular weight of 509.56 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[1-(difluoromethyl)pyrazol-4-yl]phenyl]imidazo[1,2-a]pyridin-5-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 135241504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).