(2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate — IUPAC name, SMILES, InChIKey & properties

Name: (2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate

(2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (PubChem CID 160707201) has the molecular formula C49H45ClF5N9O9 and a molecular weight of 1034.40 g/mol. Its IUPAC name is (2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.

Molecular Properties

Compound Name	(2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
PubChem CID	160707201
Molecular Formula	C49H45ClF5N9O9
Molecular Weight	1034.40 g/mol
Exact Mass	1033.29
IUPAC Name	(2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate
SMILES	CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1
InChI	InChI=1S/C25H23ClF3N3O4.C24H22F2N6O5/c1-3-18(33)24(9-25(28,29)10-24)31-23(36)21(34)19-11(2)20(32-16-6-12(16)7-17(19)32)22(35)30-13-4-5-15(27)14(26)8-13;1-3-16(33)23(9-24(25,26)10-23)28-21(35)19(34)17-11(2)18(31-14-7-12(14)8-15(17)31)22(36)37-32-20-13(29-30-32)5-4-6-27-20/h4-5,8,12,16H,3,6-7,9-10H2,1-2H3,(H,30,35)(H,31,36);4-6,12,14H,3,7-10H2,1-2H3,(H,28,35)/t12-,16-;12-,14-/m11/s1
InChIKey	RRJONLMSOJCXMZ-CIUJQBDXSA-N
XLogP	6.17
TPSA	235.34 Å²
H-Bond Donors	3
H-Bond Acceptors	15
Rotatable Bonds	14
Heavy Atoms	73
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1034.40
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'ester_of_HOBT', 'substructure': 'N/A'}

Analyze (2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

The IUPAC name of (2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate (CID 160707201) is (2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate.

What is the SMILES notation for (2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

The canonical SMILES for (2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)Nc3ccc(F)c(Cl)c3)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.CCC(=O)C1(NC(=O)C(=O)c2c(C)c(C(=O)On3nnc4cccnc43)n3c2C[C@H]2C[C@H]23)CC(F)(F)C1.

What is the InChIKey of (2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

The InChIKey is RRJONLMSOJCXMZ-CIUJQBDXSA-N. The full InChI is InChI=1S/C25H23ClF3N3O4.C24H22F2N6O5/c1-3-18(33)24(9-25(28,29)10-24)31-23(36)21(34)19-11(2)20(32-16-6-12(16)7-17(19)32)22(35)30-13-4-5-15(27)14(26)8-13;1-3-16(33)23(9-24(25,26)10-23)28-21(35)19(34)17-11(2)18(31-14-7-12(14)8-15(17)31)22(36)37-32-20-13(29-30-32)5-4-6-27-20/h4-5,8,12,16H,3,6-7,9-10H2,1-2H3,(H,30,35)(H,31,36);4-6,12,14H,3,7-10H2,1-2H3,(H,28,35)/t12-,16-;12-,14-/m11/s1.

What are the key properties of (2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate?

Where does this data come from?

All data for (2R,4R)-N-(3-chloro-4-fluorophenyl)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxamide;triazolo[4,5-b]pyridin-3-yl (2R,4R)-7-[2-[(3,3-difluoro-1-propanoylcyclobutyl)amino]-2-oxoacetyl]-8-methyl-1-azatricyclo[4.3.0.02,4]nona-6,8-diene-9-carboxylate is sourced from PubChem (CID 160707201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).