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

C23H23ClF4N6O — CID 67986445

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

3-(3-chloro-5-fluoroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one (PubChem CID 67986445) has the molecular formula C23H23ClF4N6O and a molecular weight of 510.92 g/mol. Its IUPAC name is 3-(3-chloro-5-fluoroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one.

Molecular Properties

• Compound Name: 3-(3-chloro-5-fluoroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one
• PubChem CID: 67986445
• Molecular Formula: C23H23ClF4N6O
• Molecular Weight: 510.92 g/mol
• Exact Mass: 510.16
• IUPAC Name: 3-(3-chloro-5-fluoroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one
• SMILES: O=C1C(Nc2cc(F)cc(Cl)c2)CCCN1[C@H]1CN(c2ncnc3[nH]ccc23)CC[C@@H]1C(F)(F)F
• InChI: InChI=1S/C23H23ClF4N6O/c24-13-8-14(25)10-15(9-13)32-18-2-1-6-34(22(18)35)19-11-33(7-4-17(19)23(26,27)28)21-16-3-5-29-20(16)30-12-31-21/h3,5,8-10,12,17-19,32H,1-2,4,6-7,11H2,(H,29,30,31)/t17-,18?,19-/m0/s1
• InChIKey: NHUZDLLBSUJUDK-JVUMBYKBSA-N
• XLogP: 4.61
• TPSA: 77.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.92
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 3-(3-chloro-5-fluoroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one (CID 67986445) is 3-(3-chloro-5-fluoroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one.

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

The canonical SMILES for 3-(3-chloro-5-fluoroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one is O=C1C(Nc2cc(F)cc(Cl)c2)CCCN1[C@H]1CN(c2ncnc3[nH]ccc23)CC[C@@H]1C(F)(F)F.

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

The InChIKey is NHUZDLLBSUJUDK-JVUMBYKBSA-N. The full InChI is InChI=1S/C23H23ClF4N6O/c24-13-8-14(25)10-15(9-13)32-18-2-1-6-34(22(18)35)19-11-33(7-4-17(19)23(26,27)28)21-16-3-5-29-20(16)30-12-31-21/h3,5,8-10,12,17-19,32H,1-2,4,6-7,11H2,(H,29,30,31)/t17-,18?,19-/m0/s1.

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

3-(3-chloro-5-fluoroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one has a molecular weight of 510.92 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-5-fluoroanilino)-1-[(3R,4S)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-(trifluoromethyl)piperidin-3-yl]piperidin-2-one is sourced from PubChem (CID 67986445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).