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

C33H37F3N6O2 — CID 146611956

IUPACtert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1(C)C
InChIInChI=1S/C33H37F3N6O2/c1-32(2,3)44-31(43)41-13-11-23(16-33(41,4)5)42-18-20(17-38-42)24-10-12-37-27-8-9-29(39-30(24)27)40-19-22(35)15-28(40)25-14-21(34)6-7-26(25)36/h6-10,12,14,17-18,22-23,28H,11,13,15-16,19H2,1-5H3/t22-,23?,28+/m0/s1
InChIKeyKMAUVMUVCIQOMQ-JFIDQRFKSA-N
MW606.69 g/mol
LogP7.41
Rot. Bonds4

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

tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 146611956) has the molecular formula C33H37F3N6O2 and a molecular weight of 606.69 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
PubChem CID146611956
Molecular FormulaC33H37F3N6O2
Molecular Weight606.69 g/mol
Exact Mass606.29
IUPAC Nametert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3ccnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1(C)C
InChIInChI=1S/C33H37F3N6O2/c1-32(2,3)44-31(43)41-13-11-23(16-33(41,4)5)42-18-20(17-38-42)24-10-12-37-27-8-9-29(39-30(24)27)40-19-22(35)15-28(40)25-14-21(34)6-7-26(25)36/h6-10,12,14,17-18,22-23,28H,11,13,15-16,19H2,1-5H3/t22-,23?,28+/m0/s1
InChIKeyKMAUVMUVCIQOMQ-JFIDQRFKSA-N
XLogP7.41
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-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,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate (CID 146611956) is tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-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,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-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,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3ccnc4ccc(N5C[C@@H](F)C[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1(C)C.
What is the InChIKey of tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate?
The InChIKey is KMAUVMUVCIQOMQ-JFIDQRFKSA-N. The full InChI is InChI=1S/C33H37F3N6O2/c1-32(2,3)44-31(43)41-13-11-23(16-33(41,4)5)42-18-20(17-38-42)24-10-12-37-27-8-9-29(39-30(24)27)40-19-22(35)15-28(40)25-14-21(34)6-7-26(25)36/h6-10,12,14,17-18,22-23,28H,11,13,15-16,19H2,1-5H3/t22-,23?,28+/m0/s1.
What are the key properties of tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate?
tert-butyl 4-[4-[6-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 606.69 g/mol, XLogP of 7.41, 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,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-1,5-naphthyridin-4-yl]pyrazol-1-yl]-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 146611956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).