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

C28H32F3N5O2 — CID 145199470

IUPACtert-butyl N-[1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C28H32F3N5O2/c1-17-12-19(35-27(37)38-28(2,3)4)16-36(15-17)24-10-11-32-14-23(24)33-13-18-8-9-22(31)26(34-18)25-20(29)6-5-7-21(25)30/h5-11,14,17,19,33H,12-13,15-16H2,1-4H3,(H,35,37)
InChIKeyCIYPIUFVDOVKNU-UHFFFAOYSA-N
MW527.59 g/mol
LogP5.91
Rot. Bonds6

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

tert-butyl N-[1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 145199470) has the molecular formula C28H32F3N5O2 and a molecular weight of 527.59 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
PubChem CID145199470
Molecular FormulaC28H32F3N5O2
Molecular Weight527.59 g/mol
Exact Mass527.25
IUPAC Nametert-butyl N-[1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
SMILESCC1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cccc3F)n2)C1
InChIInChI=1S/C28H32F3N5O2/c1-17-12-19(35-27(37)38-28(2,3)4)16-36(15-17)24-10-11-32-14-23(24)33-13-18-8-9-22(31)26(34-18)25-20(29)6-5-7-21(25)30/h5-11,14,17,19,33H,12-13,15-16H2,1-4H3,(H,35,37)
InChIKeyCIYPIUFVDOVKNU-UHFFFAOYSA-N
XLogP5.91
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.59
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 127041542
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-5-fluoro-6-(2-fluorophenyl)pyridine-2-carboxamide
CID 127042183
1-(6''-Fluoro-2,3''-bipyridin-5-yl)-3-(4-(piperidin-1-yl)butyl)urea
CID 44611875
N-[(6-fluoro-3-pyridinyl)methyl]-6-[4-(2-pyridin-4-yl-3-pyridinyl)piperazin-1-yl]hexanamide
CID 76284725
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[3-amino-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 72191847
N-[4-[(3R,4S,5S)-4-acetamido-3-amino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 72548437
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 72549370
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 72549371
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 72550275
methyl N-[(3R,4S,5S)-3-amino-1-[3-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-pyridinyl]-5-methylpiperidin-4-yl]-N-methylcarbamate
CID 72550497
N-[4-[(3R,4S,5S)-3,4-diamino-5-methylpiperidin-1-yl]-3-pyridinyl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 91937559
methyl N-[2-[4-(2-fluorophenyl)piperazin-1-yl]-2-pyridin-3-ylethyl]carbamate
CID 4070060

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate (CID 145199470) is tert-butyl N-[1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is CC1CC(NC(=O)OC(C)(C)C)CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cccc3F)n2)C1.
What is the InChIKey of tert-butyl N-[1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is CIYPIUFVDOVKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N5O2/c1-17-12-19(35-27(37)38-28(2,3)4)16-36(15-17)24-10-11-32-14-23(24)33-13-18-8-9-22(31)26(34-18)25-20(29)6-5-7-21(25)30/h5-11,14,17,19,33H,12-13,15-16H2,1-4H3,(H,35,37).
What are the key properties of tert-butyl N-[1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 527.59 g/mol, XLogP of 5.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 145199470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).