N-[(7S)-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

C29H29F6N5O3 — CID 86726842

IUPACN-[(7S)-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
SMILESCC(C)(O)c1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3C[C@@H](N)C[C@@H](C(F)(F)F)C3)CC[C@@H]4O)ccc2F)c(F)c1
InChIInChI=1S/C29H29F6N5O3/c1-28(2,43)13-8-18(31)23(19(32)9-13)25-17(30)4-5-20(38-25)27(42)39-21-10-37-24-16(3-6-22(24)41)26(21)40-11-14(29(33,34)35)7-15(36)12-40/h4-5,8-10,14-15,22,41,43H,3,6-7,11-12,36H2,1-2H3,(H,39,42)/t14-,15+,22+/m1/s1
InChIKeyBTEZDBVENXOPTN-GTQRCTGISA-N
MW609.57 g/mol
LogP4.74
Rot. Bonds5

About N-[(7S)-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

N-[(7S)-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 (PubChem CID 86726842) has the molecular formula C29H29F6N5O3 and a molecular weight of 609.57 g/mol. Its IUPAC name is N-[(7S)-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.

Molecular Properties

Compound NameN-[(7S)-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
PubChem CID86726842
Molecular FormulaC29H29F6N5O3
Molecular Weight609.57 g/mol
Exact Mass609.22
IUPAC NameN-[(7S)-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
SMILESCC(C)(O)c1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3C[C@@H](N)C[C@@H](C(F)(F)F)C3)CC[C@@H]4O)ccc2F)c(F)c1
InChIInChI=1S/C29H29F6N5O3/c1-28(2,43)13-8-18(31)23(19(32)9-13)25-17(30)4-5-20(38-25)27(42)39-21-10-37-24-16(3-6-22(24)41)26(21)40-11-14(29(33,34)35)7-15(36)12-40/h4-5,8-10,14-15,22,41,43H,3,6-7,11-12,36H2,1-2H3,(H,39,42)/t14-,15+,22+/m1/s1
InChIKeyBTEZDBVENXOPTN-GTQRCTGISA-N
XLogP4.74
TPSA124.60 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.57
LogP ≤ 54.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze N-[(7S)-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-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?
The IUPAC name of N-[(7S)-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 86726842) is N-[(7S)-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.
What is the SMILES notation for N-[(7S)-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?
The canonical SMILES for N-[(7S)-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 is CC(C)(O)c1cc(F)c(-c2nc(C(=O)Nc3cnc4c(c3N3C[C@@H](N)C[C@@H](C(F)(F)F)C3)CC[C@@H]4O)ccc2F)c(F)c1.
What is the InChIKey of N-[(7S)-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?
The InChIKey is BTEZDBVENXOPTN-GTQRCTGISA-N. The full InChI is InChI=1S/C29H29F6N5O3/c1-28(2,43)13-8-18(31)23(19(32)9-13)25-17(30)4-5-20(38-25)27(42)39-21-10-37-24-16(3-6-22(24)41)26(21)40-11-14(29(33,34)35)7-15(36)12-40/h4-5,8-10,14-15,22,41,43H,3,6-7,11-12,36H2,1-2H3,(H,39,42)/t14-,15+,22+/m1/s1.
What are the key properties of N-[(7S)-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?
N-[(7S)-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 has a molecular weight of 609.57 g/mol, XLogP of 4.74, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-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 is sourced from PubChem (CID 86726842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).