N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide

C28H35F2N3O3 — CID 45361623

IUPACN-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
SMILESC[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NCc3cc(F)cc(F)c3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccn1
InChIInChI=1S/C28H35F2N3O3/c1-16(26(35)32-15-18-12-19(29)14-20(30)13-18)21-7-9-28(3)10-8-22(17(2)24(28)25(21)34)33-27(36)23-6-4-5-11-31-23/h4-6,11-14,16-17,21-22,24-25,34H,7-10,15H2,1-3H3,(H,32,35)(H,33,36)/t16-,17+,21?,22-,24+,25-,28-/m0/s1
InChIKeyIJAWNQKVZACVGX-JNLXXHOESA-N
MW499.60 g/mol
LogP4.23
Rot. Bonds6

About N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide

N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide (PubChem CID 45361623) has the molecular formula C28H35F2N3O3 and a molecular weight of 499.60 g/mol. Its IUPAC name is N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
PubChem CID45361623
Molecular FormulaC28H35F2N3O3
Molecular Weight499.60 g/mol
Exact Mass499.26
IUPAC NameN-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide
SMILESC[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NCc3cc(F)cc(F)c3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccn1
InChIInChI=1S/C28H35F2N3O3/c1-16(26(35)32-15-18-12-19(29)14-20(30)13-18)21-7-9-28(3)10-8-22(17(2)24(28)25(21)34)33-27(36)23-6-4-5-11-31-23/h4-6,11-14,16-17,21-22,24-25,34H,7-10,15H2,1-3H3,(H,32,35)(H,33,36)/t16-,17+,21?,22-,24+,25-,28-/m0/s1
InChIKeyIJAWNQKVZACVGX-JNLXXHOESA-N
XLogP4.23
TPSA91.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 54.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
The IUPAC name of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide (CID 45361623) is N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide is C[C@H]1[C@@H]2[C@@H](O)C([C@H](C)C(=O)NCc3cc(F)cc(F)c3)CC[C@@]2(C)CC[C@@H]1NC(=O)c1ccccn1.
What is the InChIKey of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
The InChIKey is IJAWNQKVZACVGX-JNLXXHOESA-N. The full InChI is InChI=1S/C28H35F2N3O3/c1-16(26(35)32-15-18-12-19(29)14-20(30)13-18)21-7-9-28(3)10-8-22(17(2)24(28)25(21)34)33-27(36)23-6-4-5-11-31-23/h4-6,11-14,16-17,21-22,24-25,34H,7-10,15H2,1-3H3,(H,32,35)(H,33,36)/t16-,17+,21?,22-,24+,25-,28-/m0/s1.
What are the key properties of N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide?
N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide has a molecular weight of 499.60 g/mol, XLogP of 4.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4aS,8S,8aS)-7-[(2S)-1-[(3,5-difluorophenyl)methylamino]-1-oxopropan-2-yl]-8-hydroxy-1,4a-dimethyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-2-yl]pyridine-2-carboxamide is sourced from PubChem (CID 45361623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).