(1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C23H21ClFN5O3 — CID 71009655

IUPAC(1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ncncc12
InChIInChI=1S/C23H21ClFN5O3/c1-12(31)16-9-29(22-15(16)8-26-11-28-22)10-20(32)30-18-5-14(18)6-19(30)23(33)27-7-13-3-2-4-17(24)21(13)25/h2-4,8-9,11,14,18-19H,5-7,10H2,1H3,(H,27,33)/t14-,18-,19+/m1/s1
InChIKeyXLQJHDBNTJOOFO-ZMYBRWDISA-N
MW469.90 g/mol
LogP2.73
Rot. Bonds6

About (1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 71009655) has the molecular formula C23H21ClFN5O3 and a molecular weight of 469.90 g/mol. Its IUPAC name is (1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID71009655
Molecular FormulaC23H21ClFN5O3
Molecular Weight469.90 g/mol
Exact Mass469.13
IUPAC Name(1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ncncc12
InChIInChI=1S/C23H21ClFN5O3/c1-12(31)16-9-29(22-15(16)8-26-11-28-22)10-20(32)30-18-5-14(18)6-19(30)23(33)27-7-13-3-2-4-17(24)21(13)25/h2-4,8-9,11,14,18-19H,5-7,10H2,1H3,(H,27,33)/t14-,18-,19+/m1/s1
InChIKeyXLQJHDBNTJOOFO-ZMYBRWDISA-N
XLogP2.73
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.90
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)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-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 71009655) is (1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is CC(=O)c1cn(CC(=O)N2[C@@H]3C[C@@H]3C[C@H]2C(=O)NCc2cccc(Cl)c2F)c2ncncc12.
What is the InChIKey of (1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is XLQJHDBNTJOOFO-ZMYBRWDISA-N. The full InChI is InChI=1S/C23H21ClFN5O3/c1-12(31)16-9-29(22-15(16)8-26-11-28-22)10-20(32)30-18-5-14(18)6-19(30)23(33)27-7-13-3-2-4-17(24)21(13)25/h2-4,8-9,11,14,18-19H,5-7,10H2,1H3,(H,27,33)/t14-,18-,19+/m1/s1.
What are the key properties of (1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 469.90 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-2-[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]-N-[(3-chloro-2-fluorophenyl)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 71009655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).