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

C26H26Cl2N6O4 — CID 72709162

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-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(OCc3ncccn3)cc12
InChIInChI=1S/C26H26Cl2N6O4/c1-14(35)24-18-9-17(38-13-22-29-5-2-6-30-22)3-4-19(18)33(32-24)12-23(36)34-20-7-15(20)8-21(34)25(37)31-11-16-10-26(16,27)28/h2-6,9,15-16,20-21H,7-8,10-13H2,1H3,(H,31,37)/t15-,16+,20-,21+/m1/s1
InChIKeyRHKNHPVTRHENOP-XTCWOQMQSA-N
MW557.44 g/mol
LogP2.91
Rot. Bonds9

About (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichlorocyclopropyl]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-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 72709162) has the molecular formula C26H26Cl2N6O4 and a molecular weight of 557.44 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-dichlorocyclopropyl]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-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID72709162
Molecular FormulaC26H26Cl2N6O4
Molecular Weight557.44 g/mol
Exact Mass556.14
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-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(OCc3ncccn3)cc12
InChIInChI=1S/C26H26Cl2N6O4/c1-14(35)24-18-9-17(38-13-22-29-5-2-6-30-22)3-4-19(18)33(32-24)12-23(36)34-20-7-15(20)8-21(34)25(37)31-11-16-10-26(16,27)28/h2-6,9,15-16,20-21H,7-8,10-13H2,1H3,(H,31,37)/t15-,16+,20-,21+/m1/s1
InChIKeyRHKNHPVTRHENOP-XTCWOQMQSA-N
XLogP2.91
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.44
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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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-dichlorocyclopropyl]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-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 72709162) is (1R,3S,5R)-2-[2-[3-acetyl-5-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-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-(pyrimidin-2-ylmethoxy)indazol-1-yl]acetyl]-N-[[(1S)-2,2-dichlorocyclopropyl]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-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(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-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is RHKNHPVTRHENOP-XTCWOQMQSA-N. The full InChI is InChI=1S/C26H26Cl2N6O4/c1-14(35)24-18-9-17(38-13-22-29-5-2-6-30-22)3-4-19(18)33(32-24)12-23(36)34-20-7-15(20)8-21(34)25(37)31-11-16-10-26(16,27)28/h2-6,9,15-16,20-21H,7-8,10-13H2,1H3,(H,31,37)/t15-,16+,20-,21+/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-dichlorocyclopropyl]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-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 557.44 g/mol, XLogP of 2.91, 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-dichlorocyclopropyl]methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 72709162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).