4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide

C20H17ClFN7O — CID 151138292

IUPAC4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide
SMILESC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1F
InChIInChI=1S/C20H17ClFN7O/c1-11(7-23)26-19(30)15-5-2-12(6-17(15)22)18-16(21)9-24-20(28-18)27-13-8-25-29(10-13)14-3-4-14/h2,5-6,8-11,14H,3-4H2,1H3,(H,26,30)(H,24,27,28)/t11-/m0/s1
InChIKeyMVQRDEDQWWZIAO-NSHDSACASA-N
MW425.86 g/mol
LogP3.85
Rot. Bonds6

About 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide

4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide (PubChem CID 151138292) has the molecular formula C20H17ClFN7O and a molecular weight of 425.86 g/mol. Its IUPAC name is 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide
PubChem CID151138292
Molecular FormulaC20H17ClFN7O
Molecular Weight425.86 g/mol
Exact Mass425.12
IUPAC Name4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide
SMILESC[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1F
InChIInChI=1S/C20H17ClFN7O/c1-11(7-23)26-19(30)15-5-2-12(6-17(15)22)18-16(21)9-24-20(28-18)27-13-8-25-29(10-13)14-3-4-14/h2,5-6,8-11,14H,3-4H2,1H3,(H,26,30)(H,24,27,28)/t11-/m0/s1
InChIKeyMVQRDEDQWWZIAO-NSHDSACASA-N
XLogP3.85
TPSA108.52 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.86
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide?
The IUPAC name of 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide (CID 151138292) is 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide.
What is the SMILES notation for 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide?
The canonical SMILES for 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide is C[C@@H](C#N)NC(=O)c1ccc(-c2nc(Nc3cnn(C4CC4)c3)ncc2Cl)cc1F.
What is the InChIKey of 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide?
The InChIKey is MVQRDEDQWWZIAO-NSHDSACASA-N. The full InChI is InChI=1S/C20H17ClFN7O/c1-11(7-23)26-19(30)15-5-2-12(6-17(15)22)18-16(21)9-24-20(28-18)27-13-8-25-29(10-13)14-3-4-14/h2,5-6,8-11,14H,3-4H2,1H3,(H,26,30)(H,24,27,28)/t11-/m0/s1.
What are the key properties of 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide?
4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide has a molecular weight of 425.86 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-2-[(1-cyclopropylpyrazol-4-yl)amino]pyrimidin-4-yl]-N-[(1S)-1-cyanoethyl]-2-fluorobenzamide is sourced from PubChem (CID 151138292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).