tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate

C31H33F3N6O2 — CID 146611703

IUPACtert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3c(F)cnc4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1
InChIInChI=1S/C31H33F3N6O2/c1-31(2,3)42-30(41)38-13-10-21(11-14-38)40-18-19(16-36-40)28-24(34)17-35-25-8-9-27(37-29(25)28)39-12-4-5-26(39)22-15-20(32)6-7-23(22)33/h6-9,15-18,21,26H,4-5,10-14H2,1-3H3/t26-/m1/s1
InChIKeyNHTSVPZRILAXJP-AREMUKBSSA-N
MW578.64 g/mol
LogP6.82
Rot. Bonds4

About tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate

tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 146611703) has the molecular formula C31H33F3N6O2 and a molecular weight of 578.64 g/mol. Its IUPAC name is tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
PubChem CID146611703
Molecular FormulaC31H33F3N6O2
Molecular Weight578.64 g/mol
Exact Mass578.26
IUPAC Nametert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(n2cc(-c3c(F)cnc4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1
InChIInChI=1S/C31H33F3N6O2/c1-31(2,3)42-30(41)38-13-10-21(11-14-38)40-18-19(16-36-40)28-24(34)17-35-25-8-9-27(37-29(25)28)39-12-4-5-26(39)22-15-20(32)6-7-23(22)33/h6-9,15-18,21,26H,4-5,10-14H2,1-3H3/t26-/m1/s1
InChIKeyNHTSVPZRILAXJP-AREMUKBSSA-N
XLogP6.82
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.64
LogP ≤ 56.82
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]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate (CID 146611703) is tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(n2cc(-c3c(F)cnc4ccc(N5CCC[C@@H]5c5cc(F)ccc5F)nc34)cn2)CC1.
What is the InChIKey of tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate?
The InChIKey is NHTSVPZRILAXJP-AREMUKBSSA-N. The full InChI is InChI=1S/C31H33F3N6O2/c1-31(2,3)42-30(41)38-13-10-21(11-14-38)40-18-19(16-36-40)28-24(34)17-35-25-8-9-27(37-29(25)28)39-12-4-5-26(39)22-15-20(32)6-7-23(22)33/h6-9,15-18,21,26H,4-5,10-14H2,1-3H3/t26-/m1/s1.
What are the key properties of tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[4-[6-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 578.64 g/mol, XLogP of 6.82, 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]-3-fluoro-1,5-naphthyridin-4-yl]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 146611703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).