4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-2,4-dihydropyridin-1-yl]-N-[(1R)-1-cyclopropylethyl]-3-fluorobenzamide

C28H27FN8O — CID 150934303

About 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-2,4-dihydropyridin-1-yl]-N-[(1R)-1-cyclopropylethyl]-3-fluorobenzamide

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-2,4-dihydropyridin-1-yl]-N-[(1R)-1-cyclopropylethyl]-3-fluorobenzamide (PubChem CID 150934303) has the molecular formula C28H27FN8O and a molecular weight of 510.58 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-2,4-dihydropyridin-1-yl]-N-[(1R)-1-cyclopropylethyl]-3-fluorobenzamide.

Molecular Properties

• Compound Name: 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-2,4-dihydropyridin-1-yl]-N-[(1R)-1-cyclopropylethyl]-3-fluorobenzamide
• PubChem CID: 150934303
• Molecular Formula: C28H27FN8O
• Molecular Weight: 510.58 g/mol
• Exact Mass: 510.23
• IUPAC Name: 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-2,4-dihydropyridin-1-yl]-N-[(1R)-1-cyclopropylethyl]-3-fluorobenzamide
• SMILES: C[C@@H](NC(=O)c1ccc(N2C=CCC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c(F)c1)C1CC1
• InChI: InChI=1S/C28H27FN8O/c1-18(19-3-4-19)35-27(38)20-5-6-24(23(29)13-20)36-12-2-8-28(16-36,9-10-30)37-15-21(14-34-37)25-22-7-11-31-26(22)33-17-32-25/h2,5-7,11-15,17-19H,3-4,8-9,16H2,1H3,(H,35,38)(H,31,32,33)/t18-,28?/m1/s1
• InChIKey: LGRSKWZZZZLFAN-KUFXBUICSA-N
• XLogP: 4.52
• TPSA: 115.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.58
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-2,4-dihydropyridin-1-yl]-N-[(1R)-1-cyclopropylethyl]-3-fluorobenzamide?

The IUPAC name of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-2,4-dihydropyridin-1-yl]-N-[(1R)-1-cyclopropylethyl]-3-fluorobenzamide (CID 150934303) is 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-2,4-dihydropyridin-1-yl]-N-[(1R)-1-cyclopropylethyl]-3-fluorobenzamide.

What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-2,4-dihydropyridin-1-yl]-N-[(1R)-1-cyclopropylethyl]-3-fluorobenzamide?

The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-2,4-dihydropyridin-1-yl]-N-[(1R)-1-cyclopropylethyl]-3-fluorobenzamide is C[C@@H](NC(=O)c1ccc(N2C=CCC(CC#N)(n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c(F)c1)C1CC1.

What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-2,4-dihydropyridin-1-yl]-N-[(1R)-1-cyclopropylethyl]-3-fluorobenzamide?

The InChIKey is LGRSKWZZZZLFAN-KUFXBUICSA-N. The full InChI is InChI=1S/C28H27FN8O/c1-18(19-3-4-19)35-27(38)20-5-6-24(23(29)13-20)36-12-2-8-28(16-36,9-10-30)37-15-21(14-34-37)25-22-7-11-31-26(22)33-17-32-25/h2,5-7,11-15,17-19H,3-4,8-9,16H2,1H3,(H,35,38)(H,31,32,33)/t18-,28?/m1/s1.

What are the key properties of 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-2,4-dihydropyridin-1-yl]-N-[(1R)-1-cyclopropylethyl]-3-fluorobenzamide?

4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-2,4-dihydropyridin-1-yl]-N-[(1R)-1-cyclopropylethyl]-3-fluorobenzamide has a molecular weight of 510.58 g/mol, XLogP of 4.52, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]-2,4-dihydropyridin-1-yl]-N-[(1R)-1-cyclopropylethyl]-3-fluorobenzamide is sourced from PubChem (CID 150934303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).