tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate

C33H38F2N6O2 — CID 146611700

IUPACtert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccnc4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1(C)C
InChIInChI=1S/C33H38F2N6O2/c1-32(2,3)43-31(42)40-16-13-23(18-33(40,4)5)41-20-21(19-37-41)24-12-14-36-27-10-11-29(38-30(24)27)39-15-6-7-28(39)25-17-22(34)8-9-26(25)35/h8-12,14,17,19-20,23,28H,6-7,13,15-16,18H2,1-5H3/t23?,28-/m1/s1
InChIKeyPRSWPXRDJXLBES-GBAZGAGXSA-N
MW588.70 g/mol
LogP7.46
Rot. Bonds4

About tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate

tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 146611700) has the molecular formula C33H38F2N6O2 and a molecular weight of 588.70 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
PubChem CID146611700
Molecular FormulaC33H38F2N6O2
Molecular Weight588.70 g/mol
Exact Mass588.30
IUPAC Nametert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccnc4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1(C)C
InChIInChI=1S/C33H38F2N6O2/c1-32(2,3)43-31(42)40-16-13-23(18-33(40,4)5)41-20-21(19-37-41)24-12-14-36-27-10-11-29(38-30(24)27)39-15-6-7-28(39)25-17-22(34)8-9-26(25)35/h8-12,14,17,19-20,23,28H,6-7,13,15-16,18H2,1-5H3/t23?,28-/m1/s1
InChIKeyPRSWPXRDJXLBES-GBAZGAGXSA-N
XLogP7.46
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.70
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate (CID 146611700) is tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccnc4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1(C)C.
What is the InChIKey of tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate?
The InChIKey is PRSWPXRDJXLBES-GBAZGAGXSA-N. The full InChI is InChI=1S/C33H38F2N6O2/c1-32(2,3)43-31(42)40-16-13-23(18-33(40,4)5)41-20-21(19-37-41)24-12-14-36-27-10-11-29(38-30(24)27)39-15-6-7-28(39)25-17-22(34)8-9-26(25)35/h8-12,14,17,19-20,23,28H,6-7,13,15-16,18H2,1-5H3/t23?,28-/m1/s1.
What are the key properties of tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate?
tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 588.70 g/mol, XLogP of 7.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 146611700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).