(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

C33H35ClN8O4 — CID 135317469

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Cl)ccc3CN3CCOCC3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H35ClN8O4/c1-19(43)30-24-12-21(23-15-35-20(2)36-16-23)4-6-25(24)41(39-30)18-29(44)42-26(13-33(3)14-27(33)42)32(45)38-31-22(5-7-28(34)37-31)17-40-8-10-46-11-9-40/h4-7,12,15-16,26-27H,8-11,13-14,17-18H2,1-3H3,(H,37,38,45)/t26-,27+,33-/m0/s1
InChIKeyVXLFHFIBXCVMHS-VCQOIINCSA-N
MW643.15 g/mol
LogP3.90
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 135317469) has the molecular formula C33H35ClN8O4 and a molecular weight of 643.15 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID135317469
Molecular FormulaC33H35ClN8O4
Molecular Weight643.15 g/mol
Exact Mass642.25
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Cl)ccc3CN3CCOCC3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C33H35ClN8O4/c1-19(43)30-24-12-21(23-15-35-20(2)36-16-23)4-6-25(24)41(39-30)18-29(44)42-26(13-33(3)14-27(33)42)32(45)38-31-22(5-7-28(34)37-31)17-40-8-10-46-11-9-40/h4-7,12,15-16,26-27H,8-11,13-14,17-18H2,1-3H3,(H,37,38,45)/t26-,27+,33-/m0/s1
InChIKeyVXLFHFIBXCVMHS-VCQOIINCSA-N
XLogP3.90
TPSA135.44 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.15
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-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-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 135317469) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Cl)ccc3CN3CCOCC3)C[C@@]3(C)C[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12.
What is the InChIKey of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is VXLFHFIBXCVMHS-VCQOIINCSA-N. The full InChI is InChI=1S/C33H35ClN8O4/c1-19(43)30-24-12-21(23-15-35-20(2)36-16-23)4-6-25(24)41(39-30)18-29(44)42-26(13-33(3)14-27(33)42)32(45)38-31-22(5-7-28(34)37-31)17-40-8-10-46-11-9-40/h4-7,12,15-16,26-27H,8-11,13-14,17-18H2,1-3H3,(H,37,38,45)/t26-,27+,33-/m0/s1.
What are the key properties of (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 643.15 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-(morpholin-4-ylmethyl)-2-pyridinyl]-5-methyl-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 135317469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).