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

C32H37F3N6O3 — CID 129206761

IUPACtert-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
SMILESC[C@H]1CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cc(C(C)(C)C#N)cc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C32H37F3N6O3/c1-18-15-41(16-25(29(18)42)40-30(43)44-31(2,3)4)26-9-10-37-14-24(26)38-13-20-7-8-21(33)28(39-20)27-22(34)11-19(12-23(27)35)32(5,6)17-36/h7-12,14,18,25,29,38,42H,13,15-16H2,1-6H3,(H,40,43)/t18-,25+,29+/m0/s1
InChIKeyPOYXSUMQAKDJKX-MATGHHGYSA-N
MW610.68 g/mol
LogP5.68
Rot. Bonds7

About 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

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 (PubChem CID 129206761) has the molecular formula C32H37F3N6O3 and a molecular weight of 610.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID129206761
Molecular FormulaC32H37F3N6O3
Molecular Weight610.68 g/mol
Exact Mass610.29
IUPAC Nametert-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
SMILESC[C@H]1CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cc(C(C)(C)C#N)cc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O
InChIInChI=1S/C32H37F3N6O3/c1-18-15-41(16-25(29(18)42)40-30(43)44-31(2,3)4)26-9-10-37-14-24(26)38-13-20-7-8-21(33)28(39-20)27-22(34)11-19(12-23(27)35)32(5,6)17-36/h7-12,14,18,25,29,38,42H,13,15-16H2,1-6H3,(H,40,43)/t18-,25+,29+/m0/s1
InChIKeyPOYXSUMQAKDJKX-MATGHHGYSA-N
XLogP5.68
TPSA123.40 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.68
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
4-(3-amino-5-methylpiperidin-1-yl)-N-[[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]methyl]pyridin-3-amine
CID 145199425
[(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methylamino]-4-pyridinyl]-5-methyl-4-(4-thiophen-3-yltriazol-1-yl)piperidin-3-yl]carbamic acid
CID 90024522
tert-butyl N-[1-[3-[[3-(2,6-difluorophenyl)-4-fluorophenyl]methylamino]-4-pyridinyl]-5-methylpiperidin-3-yl]carbamate
CID 145199435
tert-butyl N-[(3R,4R,5S)-4-[tert-butyl(dimethyl)silyl]oxy-5-methyl-1-[3-[[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinolin-2-yl]methylamino]-4-pyridinyl]piperidin-3-yl]carbamate
CID 140763602
2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[6-[4-(2-ethoxypropan-2-yl)-2,6-difluorophenyl]-5-fluoro-2-pyridinyl]ethanone
CID 157461798
N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxan-4-yloxy)phenyl]-5-fluoropyridine-2-carboxamide
CID 70654556
3-amino-N-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-6-[2,6-difluoro-4-(oxetan-3-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 70654551
4-(3-amino-5-methylpiperidin-1-yl)-N-[[6-(4-cyclobutyl-2,6-difluorophenyl)-5-fluoro-2-pyridinyl]methyl]pyridin-3-amine;1,1-difluoro-3-methylcyclobutane
CID 145199507
2-[4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-pyridinyl]-1-[5-fluoro-6-(2,4,6-trifluorophenyl)-2-pyridinyl]ethanone
CID 161192057
methyl N-[(3R,4S,5S)-3-amino-1-[3-[2-[6-(2,6-difluoro-4-methylphenyl)-5-fluoro-2-pyridinyl]-2-oxoethyl]-4-pyridinyl]-5-methylpiperidin-4-yl]carbamate
CID 158869846

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CN(c2ccncc2NCc2ccc(F)c(-c3c(F)cc(C(C)(C)C#N)cc3F)n2)C[C@@H](NC(=O)OC(C)(C)C)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is POYXSUMQAKDJKX-MATGHHGYSA-N. The full InChI is InChI=1S/C32H37F3N6O3/c1-18-15-41(16-25(29(18)42)40-30(43)44-31(2,3)4)26-9-10-37-14-24(26)38-13-20-7-8-21(33)28(39-20)27-22(34)11-19(12-23(27)35)32(5,6)17-36/h7-12,14,18,25,29,38,42H,13,15-16H2,1-6H3,(H,40,43)/t18-,25+,29+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 610.68 g/mol, XLogP of 5.68, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 129206761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).