(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide

C32H35ClN8O3 — CID 167212723

IUPAC(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Cl)ccc3CN(C)C)C[C@@]3(C)CC[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H35ClN8O3/c1-18(42)29-23-12-20(22-14-34-19(2)35-15-22)6-8-24(23)40(38-29)17-28(43)41-25(13-32(3)11-10-26(32)41)31(44)37-30-21(16-39(4)5)7-9-27(33)36-30/h6-9,12,14-15,25-26H,10-11,13,16-17H2,1-5H3,(H,36,37,44)/t25-,26+,32+/m0/s1
InChIKeyHNSGOUJRTOTTTG-NSTRGFCRSA-N
MW615.14 g/mol
LogP4.52
Rot. Bonds8

About (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide

(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide (PubChem CID 167212723) has the molecular formula C32H35ClN8O3 and a molecular weight of 615.14 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-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-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-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide
PubChem CID167212723
Molecular FormulaC32H35ClN8O3
Molecular Weight615.14 g/mol
Exact Mass614.25
IUPAC Name(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Cl)ccc3CN(C)C)C[C@@]3(C)CC[C@@H]23)c2ccc(-c3cnc(C)nc3)cc12
InChIInChI=1S/C32H35ClN8O3/c1-18(42)29-23-12-20(22-14-34-19(2)35-15-22)6-8-24(23)40(38-29)17-28(43)41-25(13-32(3)11-10-26(32)41)31(44)37-30-21(16-39(4)5)7-9-27(33)36-30/h6-9,12,14-15,25-26H,10-11,13,16-17H2,1-5H3,(H,36,37,44)/t25-,26+,32+/m0/s1
InChIKeyHNSGOUJRTOTTTG-NSTRGFCRSA-N
XLogP4.52
TPSA126.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500615.14
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-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-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide (CID 167212723) is (1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-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-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-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-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide is CC(=O)c1nn(CC(=O)N2[C@H](C(=O)Nc3nc(Cl)ccc3CN(C)C)C[C@@]3(C)CC[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-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide?
The InChIKey is HNSGOUJRTOTTTG-NSTRGFCRSA-N. The full InChI is InChI=1S/C32H35ClN8O3/c1-18(42)29-23-12-20(22-14-34-19(2)35-15-22)6-8-24(23)40(38-29)17-28(43)41-25(13-32(3)11-10-26(32)41)31(44)37-30-21(16-39(4)5)7-9-27(33)36-30/h6-9,12,14-15,25-26H,10-11,13,16-17H2,1-5H3,(H,36,37,44)/t25-,26+,32+/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-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide?
(1R,3S,5R)-2-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-[6-chloro-3-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide has a molecular weight of 615.14 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 9 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-[(dimethylamino)methyl]-2-pyridinyl]-5-methyl-2-azabicyclo[3.2.0]heptane-3-carboxamide is sourced from PubChem (CID 167212723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).