tert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

C29H29F2N5O2 — CID 66653031

IUPACtert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cncc(-c4ccnc(-c5cc(F)ccc5F)c4)c3)cn2)CC1
InChIInChI=1S/C29H29F2N5O2/c1-29(2,3)38-28(37)35-10-7-24(8-11-35)36-18-22(17-34-36)21-12-20(15-32-16-21)19-6-9-33-27(13-19)25-14-23(30)4-5-26(25)31/h4-6,9,12-18,24H,7-8,10-11H2,1-3H3
InChIKeyBSHZEHRKUKDCOD-UHFFFAOYSA-N
MW517.58 g/mol
LogP6.52
Rot. Bonds4

About tert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 66653031) has the molecular formula C29H29F2N5O2 and a molecular weight of 517.58 g/mol. Its IUPAC name is tert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID66653031
Molecular FormulaC29H29F2N5O2
Molecular Weight517.58 g/mol
Exact Mass517.23
IUPAC Nametert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3cncc(-c4ccnc(-c5cc(F)ccc5F)c4)c3)cn2)CC1
InChIInChI=1S/C29H29F2N5O2/c1-29(2,3)38-28(37)35-10-7-24(8-11-35)36-18-22(17-34-36)21-12-20(15-32-16-21)19-6-9-33-27(13-19)25-14-23(30)4-5-26(25)31/h4-6,9,12-18,24H,7-8,10-11H2,1-3H3
InChIKeyBSHZEHRKUKDCOD-UHFFFAOYSA-N
XLogP6.52
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.58
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate (CID 66653031) is tert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3cncc(-c4ccnc(-c5cc(F)ccc5F)c4)c3)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is BSHZEHRKUKDCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F2N5O2/c1-29(2,3)38-28(37)35-10-7-24(8-11-35)36-18-22(17-34-36)21-12-20(15-32-16-21)19-6-9-33-27(13-19)25-14-23(30)4-5-26(25)31/h4-6,9,12-18,24H,7-8,10-11H2,1-3H3.
What are the key properties of tert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 517.58 g/mol, XLogP of 6.52, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[5-[2-(2,5-difluorophenyl)-4-pyridinyl]-3-pyridinyl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 66653031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).