tert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate

C28H31F4N5O2 — CID 129206781

IUPACtert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1F
InChIInChI=1S/C28H31F4N5O2/c1-16-14-37(15-22(25(16)32)36-27(38)39-28(2,3)4)23-10-11-33-13-21(23)34-12-17-8-9-20(31)26(35-17)24-18(29)6-5-7-19(24)30/h5-11,13,16,22,25,34H,12,14-15H2,1-4H3,(H,36,38)/t16-,22+,25+/m0/s1
InChIKeyVDQDJICKFYKYJV-ZYBREQRGSA-N
MW545.58 g/mol
LogP5.86
Rot. Bonds6

About tert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate

tert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate (PubChem CID 129206781) has the molecular formula C28H31F4N5O2 and a molecular weight of 545.58 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate
PubChem CID129206781
Molecular FormulaC28H31F4N5O2
Molecular Weight545.58 g/mol
Exact Mass545.24
IUPAC Nametert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate
SMILESC[C@H]1CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1F
InChIInChI=1S/C28H31F4N5O2/c1-16-14-37(15-22(25(16)32)36-27(38)39-28(2,3)4)23-10-11-33-13-21(23)34-12-17-8-9-20(31)26(35-17)24-18(29)6-5-7-19(24)30/h5-11,13,16,22,25,34H,12,14-15H2,1-4H3,(H,36,38)/t16-,22+,25+/m0/s1
InChIKeyVDQDJICKFYKYJV-ZYBREQRGSA-N
XLogP5.86
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.58
LogP ≤ 55.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate (CID 129206781) is tert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate is C[C@H]1CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cccc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1F.
What is the InChIKey of tert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate?
The InChIKey is VDQDJICKFYKYJV-ZYBREQRGSA-N. The full InChI is InChI=1S/C28H31F4N5O2/c1-16-14-37(15-22(25(16)32)36-27(38)39-28(2,3)4)23-10-11-33-13-21(23)34-12-17-8-9-20(31)26(35-17)24-18(29)6-5-7-19(24)30/h5-11,13,16,22,25,34H,12,14-15H2,1-4H3,(H,36,38)/t16-,22+,25+/m0/s1.
What are the key properties of tert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate has a molecular weight of 545.58 g/mol, XLogP of 5.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-fluoro-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 129206781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).