tert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate

C23H31F2N5O3 — CID 176911251

IUPACtert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate
SMILESCNc1ncc(-c2cc(F)cc(F)c2)c(N2CC[C@@H](NC(=O)OC(C)(C)C)[C@H](OC)C2)c1N
InChIInChI=1S/C23H31F2N5O3/c1-23(2,3)33-22(31)29-17-6-7-30(12-18(17)32-5)20-16(11-28-21(27-4)19(20)26)13-8-14(24)10-15(25)9-13/h8-11,17-18H,6-7,12,26H2,1-5H3,(H,27,28)(H,29,31)/t17-,18-/m1/s1
InChIKeyKEBCDLZKIXULKQ-QZTJIDSGSA-N
MW463.53 g/mol
LogP3.77
Rot. Bonds5

About tert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate

tert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate (PubChem CID 176911251) has the molecular formula C23H31F2N5O3 and a molecular weight of 463.53 g/mol. Its IUPAC name is tert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate
PubChem CID176911251
Molecular FormulaC23H31F2N5O3
Molecular Weight463.53 g/mol
Exact Mass463.24
IUPAC Nametert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate
SMILESCNc1ncc(-c2cc(F)cc(F)c2)c(N2CC[C@@H](NC(=O)OC(C)(C)C)[C@H](OC)C2)c1N
InChIInChI=1S/C23H31F2N5O3/c1-23(2,3)33-22(31)29-17-6-7-30(12-18(17)32-5)20-16(11-28-21(27-4)19(20)26)13-8-14(24)10-15(25)9-13/h8-11,17-18H,6-7,12,26H2,1-5H3,(H,27,28)(H,29,31)/t17-,18-/m1/s1
InChIKeyKEBCDLZKIXULKQ-QZTJIDSGSA-N
XLogP3.77
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.53
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[6-chloro-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
CID 140836933
tert-butyl N-[1-[6-bromo-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
CID 171535239
tert-butyl N-[1-(5-fluoropyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 71632079
tert-butyl N-[1-[6-[3,5-difluoro-2-(methoxycarbonylamino)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]piperidin-4-yl]carbamate
CID 140837176
tert-butyl N-[(3S)-1-[3-(3-cyano-5-fluorophenyl)-5-formyl-4-pyridinyl]pyrrolidin-3-yl]carbamate
CID 139392901
tert-butyl N-[1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-3-fluoropiperidin-4-yl]carbamate
CID 140836899
methyl (3R,4R)-1-[6-[3-cyano-2-(methoxymethoxy)phenyl]-3-(3,5-difluorophenyl)quinolin-4-yl]-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidine-3-carboxylate
CID 140836912
tert-butyl N-[1-[3-(3,5-difluorophenyl)-7-(1-methylpyrazol-3-yl)sulfonylpyrrolo[1,2-b]pyridazin-4-yl]piperidin-4-yl]carbamate
CID 178053414
tert-butyl N-[1-[3-amino-2-(methylamino)-4-pyridinyl]piperidin-3-yl]carbamate
CID 77473382
tert-butyl N-[(3S)-1-(5-hydroxypyrimidin-2-yl)pyrrolidin-3-yl]carbamate
CID 165437491
tert-butyl N-[(3S)-1-(2-amino-6-fluorophenyl)pyrrolidin-3-yl]carbamate
CID 53255939
[2-cyano-6-[3-(3,5-difluorophenyl)-4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]quinolin-6-yl]phenyl] methyl carbonate
CID 140837188

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate (CID 176911251) is tert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate is CNc1ncc(-c2cc(F)cc(F)c2)c(N2CC[C@@H](NC(=O)OC(C)(C)C)[C@H](OC)C2)c1N.
What is the InChIKey of tert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate?
The InChIKey is KEBCDLZKIXULKQ-QZTJIDSGSA-N. The full InChI is InChI=1S/C23H31F2N5O3/c1-23(2,3)33-22(31)29-17-6-7-30(12-18(17)32-5)20-16(11-28-21(27-4)19(20)26)13-8-14(24)10-15(25)9-13/h8-11,17-18H,6-7,12,26H2,1-5H3,(H,27,28)(H,29,31)/t17-,18-/m1/s1.
What are the key properties of tert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate?
tert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate has a molecular weight of 463.53 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R,4R)-1-[3-amino-5-(3,5-difluorophenyl)-2-(methylamino)-4-pyridinyl]-3-methoxypiperidin-4-yl]carbamate is sourced from PubChem (CID 176911251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).