(2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide

C23H23ClFN5O3 — CID 130322969

IUPAC(2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide
SMILESCC(=O)c1cn(CC(=O)N[C@@H](CC2CC2)C(=O)NCc2cccc(Cl)c2F)c2ncncc12
InChIInChI=1S/C23H23ClFN5O3/c1-13(31)17-10-30(22-16(17)9-26-12-28-22)11-20(32)29-19(7-14-5-6-14)23(33)27-8-15-3-2-4-18(24)21(15)25/h2-4,9-10,12,14,19H,5-8,11H2,1H3,(H,27,33)(H,29,32)/t19-/m0/s1
InChIKeyVSUMCHLDBYJIEA-IBGZPJMESA-N
MW471.92 g/mol
LogP3.03
Rot. Bonds9

About (2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide

(2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide (PubChem CID 130322969) has the molecular formula C23H23ClFN5O3 and a molecular weight of 471.92 g/mol. Its IUPAC name is (2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide
PubChem CID130322969
Molecular FormulaC23H23ClFN5O3
Molecular Weight471.92 g/mol
Exact Mass471.15
IUPAC Name(2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide
SMILESCC(=O)c1cn(CC(=O)N[C@@H](CC2CC2)C(=O)NCc2cccc(Cl)c2F)c2ncncc12
InChIInChI=1S/C23H23ClFN5O3/c1-13(31)17-10-30(22-16(17)9-26-12-28-22)11-20(32)29-19(7-14-5-6-14)23(33)27-8-15-3-2-4-18(24)21(15)25/h2-4,9-10,12,14,19H,5-8,11H2,1H3,(H,27,33)(H,29,32)/t19-/m0/s1
InChIKeyVSUMCHLDBYJIEA-IBGZPJMESA-N
XLogP3.03
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide?
The IUPAC name of (2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide (CID 130322969) is (2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide?
The canonical SMILES for (2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide is CC(=O)c1cn(CC(=O)N[C@@H](CC2CC2)C(=O)NCc2cccc(Cl)c2F)c2ncncc12.
What is the InChIKey of (2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide?
The InChIKey is VSUMCHLDBYJIEA-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23ClFN5O3/c1-13(31)17-10-30(22-16(17)9-26-12-28-22)11-20(32)29-19(7-14-5-6-14)23(33)27-8-15-3-2-4-18(24)21(15)25/h2-4,9-10,12,14,19H,5-8,11H2,1H3,(H,27,33)(H,29,32)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide?
(2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide has a molecular weight of 471.92 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(5-acetylpyrrolo[2,3-d]pyrimidin-7-yl)acetyl]amino]-N-[(3-chloro-2-fluorophenyl)methyl]-3-cyclopropylpropanamide is sourced from PubChem (CID 130322969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).