(1R,3S,5R)-2-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C28H28ClFN4O4 — CID 140963499

About (1R,3S,5R)-2-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 140963499) has the molecular formula C28H28ClFN4O4 and a molecular weight of 539.01 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

• Compound Name: (1R,3S,5R)-2-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• PubChem CID: 140963499
• Molecular Formula: C28H28ClFN4O4
• Molecular Weight: 539.01 g/mol
• Exact Mass: 538.18
• IUPAC Name: (1R,3S,5R)-2-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCC3CC3)ccc12
• InChI: InChI=1S/C28H28ClFN4O4/c1-15(35)27-20-8-7-19(38-14-16-5-6-16)11-23(20)33(32-27)13-25(36)34-22-9-18(22)10-24(34)28(37)31-12-17-3-2-4-21(29)26(17)30/h2-4,7-8,11,16,18,22,24H,5-6,9-10,12-14H2,1H3,(H,31,37)/t18-,22-,24+/m1/s1
• InChIKey: QQSMYIAZZQJMMV-XANCMCCPSA-N
• XLogP: 4.13
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.01
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 140963499) is (1R,3S,5R)-2-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2cc(OCC3CC3)ccc12.

What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

The InChIKey is QQSMYIAZZQJMMV-XANCMCCPSA-N. The full InChI is InChI=1S/C28H28ClFN4O4/c1-15(35)27-20-8-7-19(38-14-16-5-6-16)11-23(20)33(32-27)13-25(36)34-22-9-18(22)10-24(34)28(37)31-12-17-3-2-4-21(29)26(17)30/h2-4,7-8,11,16,18,22,24H,5-6,9-10,12-14H2,1H3,(H,31,37)/t18-,22-,24+/m1/s1.

What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?

(1R,3S,5R)-2-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 539.01 g/mol, XLogP of 4.13, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,3S,5R)-2-[2-[3-acetyl-6-(cyclopropylmethoxy)indazol-1-yl]acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 140963499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).