(1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C27H28Cl2N6O4 — CID 72709320

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC[C@H]2CC2(Cl)Cl)c2ccc(OC(C)c3ncccn3)cc12
InChIInChI=1S/C27H28Cl2N6O4/c1-14(36)24-19-10-18(39-15(2)25-30-6-3-7-31-25)4-5-20(19)34(33-24)13-23(37)35-21-8-16(21)9-22(35)26(38)32-12-17-11-27(17,28)29/h3-7,10,15-17,21-22H,8-9,11-13H2,1-2H3,(H,32,38)/t15?,16-,17-,21-,22+/m1/s1
InChIKeyVZEFVPHGWJPGBA-NTDWDHKTSA-N
MW571.47 g/mol
LogP3.47
Rot. Bonds9

About (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72709320) has the molecular formula C27H28Cl2N6O4 and a molecular weight of 571.47 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72709320
Molecular FormulaC27H28Cl2N6O4
Molecular Weight571.47 g/mol
Exact Mass570.15
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NC[C@H]2CC2(Cl)Cl)c2ccc(OC(C)c3ncccn3)cc12
InChIInChI=1S/C27H28Cl2N6O4/c1-14(36)24-19-10-18(39-15(2)25-30-6-3-7-31-25)4-5-20(19)34(33-24)13-23(37)35-21-8-16(21)9-22(35)26(38)32-12-17-11-27(17,28)29/h3-7,10,15-17,21-22H,8-9,11-13H2,1-2H3,(H,32,38)/t15?,16-,17-,21-,22+/m1/s1
InChIKeyVZEFVPHGWJPGBA-NTDWDHKTSA-N
XLogP3.47
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.47
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72709320) is (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]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)NC[C@H]2CC2(Cl)Cl)c2ccc(OC(C)c3ncccn3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is VZEFVPHGWJPGBA-NTDWDHKTSA-N. The full InChI is InChI=1S/C27H28Cl2N6O4/c1-14(36)24-19-10-18(39-15(2)25-30-6-3-7-31-25)4-5-20(19)34(33-24)13-23(37)35-21-8-16(21)9-22(35)26(38)32-12-17-11-27(17,28)29/h3-7,10,15-17,21-22H,8-9,11-13H2,1-2H3,(H,32,38)/t15?,16-,17-,21-,22+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 571.47 g/mol, XLogP of 3.47, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(1-pyrimidin-2-ylethoxy)indazol-1-yl]acetyl]-N-[[(1R)-2,2-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72709320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).