tert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate

C33H38F3N5O5 — CID 123710824

IUPACtert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
SMILESCCOc1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3CC(C)CC(NC(=O)OC(C)(C)C)C3)CCC4O)ccc2F)c(F)c1
InChIInChI=1S/C33H38F3N5O5/c1-6-45-19-12-22(35)27(23(36)13-19)29-21(34)8-9-24(39-29)31(43)40-25-14-37-28-20(7-10-26(28)42)30(25)41-15-17(2)11-18(16-41)38-32(44)46-33(3,4)5/h8-9,12-14,17-18,26,42H,6-7,10-11,15-16H2,1-5H3,(H,38,44)(H,40,43)
InChIKeyVYYYSKLUESRKEK-UHFFFAOYSA-N
MW641.69 g/mol
LogP5.93
Rot. Bonds7

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

tert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate (PubChem CID 123710824) has the molecular formula C33H38F3N5O5 and a molecular weight of 641.69 g/mol. Its IUPAC name is tert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
PubChem CID123710824
Molecular FormulaC33H38F3N5O5
Molecular Weight641.69 g/mol
Exact Mass641.28
IUPAC Nametert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
SMILESCCOc1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3CC(C)CC(NC(=O)OC(C)(C)C)C3)CCC4O)ccc2F)c(F)c1
InChIInChI=1S/C33H38F3N5O5/c1-6-45-19-12-22(35)27(23(36)13-19)29-21(34)8-9-24(39-29)31(43)40-25-14-37-28-20(7-10-26(28)42)30(25)41-15-17(2)11-18(16-41)38-32(44)46-33(3,4)5/h8-9,12-14,17-18,26,42H,6-7,10-11,15-16H2,1-5H3,(H,38,44)(H,40,43)
InChIKeyVYYYSKLUESRKEK-UHFFFAOYSA-N
XLogP5.93
TPSA125.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500641.69
LogP ≤ 55.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

tert-butyl N-[(3S,5R)-1-[3-[[6-[2,6-difluoro-4-(oxan-3-yloxy)phenyl]-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate
CID 86726835
N-[4-[(3S,5R)-3-amino-5-methylpiperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 144671603
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
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
[3-[[6-(2,6-difluoro-4-methylsulfanylphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate
CID 86726780
N-[(7R)-4-[(3S,5R)-3-amino-5-(trifluoromethyl)piperidin-1-yl]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-[2,6-difluoro-4-(2-hydroxypropan-2-yl)phenyl]-5-fluoropyridine-2-carboxamide
CID 86726841
2-[3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl]acetic acid
CID 172764276
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
[3-[[6-(2,6-difluoro-3-methoxyphenyl)-5-fluoropyridine-2-carbonyl]amino]-4-[(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6,7-dihydro-5H-cyclopenta[b]pyridin-7-yl] acetate;molecular hydrogen
CID 144671599
[(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-[4-(3-aminopiperidin-1-yl)-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-3-yl]-6-(4-butylsulfinyl-2,6-difluorophenyl)-5-fluoropyridine-2-carboxamide
CID 123553064

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate (CID 123710824) is tert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate is CCOc1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3CC(C)CC(NC(=O)OC(C)(C)C)C3)CCC4O)ccc2F)c(F)c1.
What is the InChIKey of tert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?
The InChIKey is VYYYSKLUESRKEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38F3N5O5/c1-6-45-19-12-22(35)27(23(36)13-19)29-21(34)8-9-24(39-29)31(43)40-25-14-37-28-20(7-10-26(28)42)30(25)41-15-17(2)11-18(16-41)38-32(44)46-33(3,4)5/h8-9,12-14,17-18,26,42H,6-7,10-11,15-16H2,1-5H3,(H,38,44)(H,40,43).
What are the key properties of tert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate?
tert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate has a molecular weight of 641.69 g/mol, XLogP of 5.93, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[3-[[6-(4-ethoxy-2,6-difluorophenyl)-5-fluoropyridine-2-carbonyl]amino]-7-hydroxy-6,7-dihydro-5H-cyclopenta[b]pyridin-4-yl]-5-methylpiperidin-3-yl]carbamate is sourced from PubChem (CID 123710824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).