1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea

C18H18F3N7O — CID 56837042

About 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea

1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea (PubChem CID 56837042) has the molecular formula C18H18F3N7O and a molecular weight of 405.38 g/mol. Its IUPAC name is 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea.

Molecular Properties

• Compound Name: 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
• PubChem CID: 56837042
• Molecular Formula: C18H18F3N7O
• Molecular Weight: 405.38 g/mol
• Exact Mass: 405.15
• IUPAC Name: 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea
• SMILES: CN(C(=O)Nc1ccc(C(F)(F)F)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1
• InChI: InChI=1S/C18H18F3N7O/c1-27(17(29)26-14-3-2-11(8-23-14)18(19,20)21)12-5-7-28(9-12)16-13-4-6-22-15(13)24-10-25-16/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,22,24,25)(H,23,26,29)/t12-/m1/s1
• InChIKey: UXZHEMRMHYEVBY-GFCCVEGCSA-N
• XLogP: 3.11
• TPSA: 90.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.38
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?

The IUPAC name of 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea (CID 56837042) is 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea.

What is the SMILES notation for 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?

The canonical SMILES for 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea is CN(C(=O)Nc1ccc(C(F)(F)F)cn1)[C@@H]1CCN(c2ncnc3[nH]ccc23)C1.

What is the InChIKey of 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?

The InChIKey is UXZHEMRMHYEVBY-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H18F3N7O/c1-27(17(29)26-14-3-2-11(8-23-14)18(19,20)21)12-5-7-28(9-12)16-13-4-6-22-15(13)24-10-25-16/h2-4,6,8,10,12H,5,7,9H2,1H3,(H,22,24,25)(H,23,26,29)/t12-/m1/s1.

What are the key properties of 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea?

1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea has a molecular weight of 405.38 g/mol, XLogP of 3.11, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-1-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]-3-[5-(trifluoromethyl)-2-pyridinyl]urea is sourced from PubChem (CID 56837042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).