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

C30H33F3N4O3 — CID 163801064

IUPAC6-[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
SMILESC[C@@H]1C[C@H](C)CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cc(C(C)(C)O)cc4F)n3)cnc3c2CCC3O)C1
InChIInChI=1S/C30H33F3N4O3/c1-15-9-16(2)14-37(13-15)28-18-5-8-24(38)26(18)34-12-23(28)36-29(39)22-7-6-19(31)27(35-22)25-20(32)10-17(11-21(25)33)30(3,4)40/h6-7,10-12,15-16,24,38,40H,5,8-9,13-14H2,1-4H3,(H,36,39)/t15-,16+,24?
InChIKeyNEZOGKBEGLHGGY-LZFXEFOOSA-N
MW554.61 g/mol
LogP5.50
Rot. Bonds5

About 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

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 (PubChem CID 163801064) has the molecular formula C30H33F3N4O3 and a molecular weight of 554.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID163801064
Molecular FormulaC30H33F3N4O3
Molecular Weight554.61 g/mol
Exact Mass554.25
IUPAC Name6-[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
SMILESC[C@@H]1C[C@H](C)CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cc(C(C)(C)O)cc4F)n3)cnc3c2CCC3O)C1
InChIInChI=1S/C30H33F3N4O3/c1-15-9-16(2)14-37(13-15)28-18-5-8-24(38)26(18)34-12-23(28)36-29(39)22-7-6-19(31)27(35-22)25-20(32)10-17(11-21(25)33)30(3,4)40/h6-7,10-12,15-16,24,38,40H,5,8-9,13-14H2,1-4H3,(H,36,39)/t15-,16+,24?
InChIKeyNEZOGKBEGLHGGY-LZFXEFOOSA-N
XLogP5.50
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.61
LogP ≤ 55.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
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
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
N-[(7R)-2-[(3S,5R)-3-amino-5-methylpiperidin-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 168858928
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-(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-[(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
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-[(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,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
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@@H]1C[C@H](C)CN(c2c(NC(=O)c3ccc(F)c(-c4c(F)cc(C(C)(C)O)cc4F)n3)cnc3c2CCC3O)C1.
What is the InChIKey of 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?
The InChIKey is NEZOGKBEGLHGGY-LZFXEFOOSA-N. The full InChI is InChI=1S/C30H33F3N4O3/c1-15-9-16(2)14-37(13-15)28-18-5-8-24(38)26(18)34-12-23(28)36-29(39)22-7-6-19(31)27(35-22)25-20(32)10-17(11-21(25)33)30(3,4)40/h6-7,10-12,15-16,24,38,40H,5,8-9,13-14H2,1-4H3,(H,36,39)/t15-,16+,24?.
What are the key properties of 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?
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 has a molecular weight of 554.61 g/mol, XLogP of 5.50, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163801064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).