tert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid

C31H34F3N5O4 — CID 138734047

IUPACtert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid
SMILESC[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CCC3)C[C@@H](N(C(=O)O)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C31H34F3N5O4/c1-16-14-38(15-24(28(16)40)39(30(42)43)31(2,3)4)27-17-7-5-10-21(17)35-13-23(27)37-29(41)22-12-11-20(34)26(36-22)25-18(32)8-6-9-19(25)33/h6,8-9,11-13,16,24,28,40H,5,7,10,14-15H2,1-4H3,(H,37,41)(H,42,43)/t16-,24+,28+/m0/s1
InChIKeyJLTREKZAOVYLGA-NOKUJIJLSA-N
MW597.64 g/mol
LogP5.27
Rot. Bonds5

About tert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid

tert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid (PubChem CID 138734047) has the molecular formula C31H34F3N5O4 and a molecular weight of 597.64 g/mol. Its IUPAC name is tert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid
PubChem CID138734047
Molecular FormulaC31H34F3N5O4
Molecular Weight597.64 g/mol
Exact Mass597.26
IUPAC Nametert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid
SMILESC[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CCC3)C[C@@H](N(C(=O)O)C(C)(C)C)[C@@H]1O
InChIInChI=1S/C31H34F3N5O4/c1-16-14-38(15-24(28(16)40)39(30(42)43)31(2,3)4)27-17-7-5-10-21(17)35-13-23(27)37-29(41)22-12-11-20(34)26(36-22)25-18(32)8-6-9-19(25)33/h6,8-9,11-13,16,24,28,40H,5,7,10,14-15H2,1-4H3,(H,37,41)(H,42,43)/t16-,24+,28+/m0/s1
InChIKeyJLTREKZAOVYLGA-NOKUJIJLSA-N
XLogP5.27
TPSA118.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.64
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid with MolForge

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Related Compounds

[1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid
CID 90284750
tert-butyl N-[(5R)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
CID 144671579
N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid
CID 154701338
N-[(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;benzoic acid
CID 126673673
N-[(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;(Z)-but-2-enedioic acid
CID 126673614
[(7R)-4-[(3R,4R,5S)-3-amino-4-hydroxy-5-methylpiperidin-1-yl]-3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] (2S)-5-oxopyrrolidine-2-carboxylate
CID 129071265
N-[4-(3-amino-4-hydroxy-5-methylpiperidin-1-yl)-2,3-dihydrofuro[2,3-b]pyridin-5-yl]-6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carboxamide
CID 90279505
N-[4-[(3R,5S)-3-amino-4-hydroxy-4,5-dimethylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 86726803
N-[(7S)-4-[(3R,4S,5S)-3-amino-4-hydroxy-4,5-dimethylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 90279527
6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-N-[4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-5-fluoropyridine-2-carboxamide
CID 163801064
[(3R,4S,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoro-3-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid
CID 90279324
N-[(7R)-4-[(3R,5S)-3-amino-2-hydroxy-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide;phosphoric acid
CID 175857897

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid?
The IUPAC name of tert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid (CID 138734047) is tert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid is C[C@H]1CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cccc4F)n3)cnc3c2CCC3)C[C@@H](N(C(=O)O)C(C)(C)C)[C@@H]1O.
What is the InChIKey of tert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid?
The InChIKey is JLTREKZAOVYLGA-NOKUJIJLSA-N. The full InChI is InChI=1S/C31H34F3N5O4/c1-16-14-38(15-24(28(16)40)39(30(42)43)31(2,3)4)27-17-7-5-10-21(17)35-13-23(27)37-29(41)22-12-11-20(34)26(36-22)25-18(32)8-6-9-19(25)33/h6,8-9,11-13,16,24,28,40H,5,7,10,14-15H2,1-4H3,(H,37,41)(H,42,43)/t16-,24+,28+/m0/s1.
What are the key properties of tert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid?
tert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid has a molecular weight of 597.64 g/mol, XLogP of 5.27, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(3R,4R,5S)-1-[3-[[6-(2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-4-hydroxy-5-methylpiperidin-3-yl]carbamic acid is sourced from PubChem (CID 138734047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).