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

C28H30Cl2N6O4 — CID 72709323

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]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]2C(C)(C)C2(Cl)Cl)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C28H30Cl2N6O4/c1-15(37)25-18-11-17(40-14-23-31-7-4-8-32-23)5-6-19(18)35(34-25)13-24(38)36-20-9-16(20)10-21(36)26(39)33-12-22-27(2,3)28(22,29)30/h4-8,11,16,20-22H,9-10,12-14H2,1-3H3,(H,33,39)/t16-,20-,21+,22-/m1/s1
InChIKeyPSNBKXYTIBAZFE-ZINXYGQCSA-N
MW585.49 g/mol
LogP3.54
Rot. Bonds9

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

(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72709323) has the molecular formula C28H30Cl2N6O4 and a molecular weight of 585.49 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72709323
Molecular FormulaC28H30Cl2N6O4
Molecular Weight585.49 g/mol
Exact Mass584.17
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]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]2C(C)(C)C2(Cl)Cl)c2ccc(OCc3ncccn3)cc12
InChIInChI=1S/C28H30Cl2N6O4/c1-15(37)25-18-11-17(40-14-23-31-7-4-8-32-23)5-6-19(18)35(34-25)13-24(38)36-20-9-16(20)10-21(36)26(39)33-12-22-27(2,3)28(22,29)30/h4-8,11,16,20-22H,9-10,12-14H2,1-3H3,(H,33,39)/t16-,20-,21+,22-/m1/s1
InChIKeyPSNBKXYTIBAZFE-ZINXYGQCSA-N
XLogP3.54
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.49
LogP ≤ 53.54
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-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72709323) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]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]2C(C)(C)C2(Cl)Cl)c2ccc(OCc3ncccn3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is PSNBKXYTIBAZFE-ZINXYGQCSA-N. The full InChI is InChI=1S/C28H30Cl2N6O4/c1-15(37)25-18-11-17(40-14-23-31-7-4-8-32-23)5-6-19(18)35(34-25)13-24(38)36-20-9-16(20)10-21(36)26(39)33-12-22-27(2,3)28(22,29)30/h4-8,11,16,20-22H,9-10,12-14H2,1-3H3,(H,33,39)/t16-,20-,21+,22-/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 585.49 g/mol, XLogP of 3.54, 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-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichloro-3,3-dimethylcyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72709323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).