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

C29H33F3N4O2 — CID 145199435

IUPACtert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cccc3F)c2)C1
InChIInChI=1S/C29H33F3N4O2/c1-18-12-20(35-28(37)38-29(2,3)4)17-36(16-18)26-10-11-33-15-25(26)34-14-19-8-9-22(30)21(13-19)27-23(31)6-5-7-24(27)32/h5-11,13,15,18,20,34H,12,14,16-17H2,1-4H3,(H,35,37)
InChIKeyKSSZYFAWAWEAHH-UHFFFAOYSA-N
MW526.60 g/mol
LogP6.52
Rot. Bonds6

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

tert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 145199435) has the molecular formula C29H33F3N4O2 and a molecular weight of 526.60 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
PubChem CID145199435
Molecular FormulaC29H33F3N4O2
Molecular Weight526.60 g/mol
Exact Mass526.26
IUPAC Nametert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cccc3F)c2)C1
InChIInChI=1S/C29H33F3N4O2/c1-18-12-20(35-28(37)38-29(2,3)4)17-36(16-18)26-10-11-33-15-25(26)34-14-19-8-9-22(30)21(13-19)27-23(31)6-5-7-24(27)32/h5-11,13,15,18,20,34H,12,14,16-17H2,1-4H3,(H,35,37)
InChIKeyKSSZYFAWAWEAHH-UHFFFAOYSA-N
XLogP6.52
TPSA66.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.60
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[3-[[6-[2,6-difluoro-4-(3-hydroxyoxolan-3-yl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 145199454
tert-butyl N-[1-(3-amino-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 58386783
tert-butyl N-[1-(8-fluoroquinoxalin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 129276893
tert-butyl N-[1-(2,5-difluorophenyl)-5-methylpiperidin-3-yl]carbamate
CID 112544579
tert-butyl N-[4-[(3R)-3-methyl-5-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-3-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 144796887
tert-butyl N-[(3S,5R)-1-(3-isothiocyanato-4-pyridinyl)-5-methylpiperidin-3-yl]carbamate
CID 131734135
tert-butyl N-[5-methyl-1-[3-[[6-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]furo[3,2-b]pyridine-3-carbonyl]amino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 123762146
tert-butyl N-[(3R,5S)-1-(8-methoxy-1,7-naphthyridin-5-yl)-5-methylpiperidin-3-yl]carbamate
CID 146329112
tert-butyl N-[1-(5-methoxypyrido[3,4-b]pyrazin-8-yl)-5-methylpiperidin-3-yl]carbamate
CID 146316866
tert-butyl N-[(3R,5S)-5-methyl-1-[8-(trifluoromethyl)quinoxalin-5-yl]piperidin-3-yl]carbamate
CID 129240611
tert-butyl N-[(3R,4R,5S)-1-[3-[[6-[4-(2-cyanopropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-4-hydroxy-5-methylpiperidin-3-yl]carbamate
CID 129206761
tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-1-[3-[[6-[2,6-difluoro-4-(hydroxymethyl)phenyl]-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 140763593

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (CID 145199435) is tert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is CC1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cccc3F)c2)C1.
What is the InChIKey of tert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is KSSZYFAWAWEAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F3N4O2/c1-18-12-20(35-28(37)38-29(2,3)4)17-36(16-18)26-10-11-33-15-25(26)34-14-19-8-9-22(30)21(13-19)27-23(31)6-5-7-24(27)32/h5-11,13,15,18,20,34H,12,14,16-17H2,1-4H3,(H,35,37).
What are the key properties of tert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 526.60 g/mol, XLogP of 6.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 145199435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).