(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one

C22H21Cl2F3N6O — CID 67986319

About (3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one

(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one (PubChem CID 67986319) has the molecular formula C22H21Cl2F3N6O and a molecular weight of 513.35 g/mol. Its IUPAC name is (3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: (3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one
• PubChem CID: 67986319
• Molecular Formula: C22H21Cl2F3N6O
• Molecular Weight: 513.35 g/mol
• Exact Mass: 512.11
• IUPAC Name: (3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one
• SMILES: O=C1[C@H](Nc2cc(Cl)cc(Cl)c2)CCN1[C@H]1CN(c2ncnc3[nH]ccc23)CC[C@@H]1C(F)(F)F
• InChI: InChI=1S/C22H21Cl2F3N6O/c23-12-7-13(24)9-14(8-12)31-17-3-6-33(21(17)34)18-10-32(5-2-16(18)22(25,26)27)20-15-1-4-28-19(15)29-11-30-20/h1,4,7-9,11,16-18,31H,2-3,5-6,10H2,(H,28,29,30)/t16-,17+,18-/m0/s1
• InChIKey: VAUGTBZQWJWLTM-KSZLIROESA-N
• XLogP: 4.73
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.35
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one?

The IUPAC name of (3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one (CID 67986319) is (3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one.

What is the SMILES notation for (3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one?

The canonical SMILES for (3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one is O=C1[C@H](Nc2cc(Cl)cc(Cl)c2)CCN1[C@H]1CN(c2ncnc3[nH]ccc23)CC[C@@H]1C(F)(F)F.

What is the InChIKey of (3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one?

The InChIKey is VAUGTBZQWJWLTM-KSZLIROESA-N. The full InChI is InChI=1S/C22H21Cl2F3N6O/c23-12-7-13(24)9-14(8-12)31-17-3-6-33(21(17)34)18-10-32(5-2-16(18)22(25,26)27)20-15-1-4-28-19(15)29-11-30-20/h1,4,7-9,11,16-18,31H,2-3,5-6,10H2,(H,28,29,30)/t16-,17+,18-/m0/s1.

What are the key properties of (3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one?

(3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one has a molecular weight of 513.35 g/mol, XLogP of 4.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-3-(3,5-dichloroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]pyrrolidin-2-one is sourced from PubChem (CID 67986319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).