(2R)-1-chloro-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide

C23H24Cl2F2N6O — CID 118425983

About (2R)-1-chloro-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide

(2R)-1-chloro-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide (PubChem CID 118425983) has the molecular formula C23H24Cl2F2N6O and a molecular weight of 509.39 g/mol. Its IUPAC name is (2R)-1-chloro-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-1-chloro-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide
• PubChem CID: 118425983
• Molecular Formula: C23H24Cl2F2N6O
• Molecular Weight: 509.39 g/mol
• Exact Mass: 508.14
• IUPAC Name: (2R)-1-chloro-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide
• SMILES: O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@H]1CC(F)(F)CN1Cl
• InChI: InChI=1S/C23H24Cl2F2N6O/c24-17-11-29-22(32-20(17)16-10-28-18-7-2-1-6-15(16)18)31-14-5-3-4-13(8-14)30-21(34)19-9-23(26,27)12-33(19)25/h1-2,6-7,10-11,13-14,19,28H,3-5,8-9,12H2,(H,30,34)(H,29,31,32)/t13-,14+,19+/m0/s1
• InChIKey: PYXCTYJTOTVANV-IQUTYRLHSA-N
• XLogP: 4.98
• TPSA: 85.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.39
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-1-chloro-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide?

The IUPAC name of (2R)-1-chloro-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide (CID 118425983) is (2R)-1-chloro-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2R)-1-chloro-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2R)-1-chloro-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide is O=C(N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)[C@H]1CC(F)(F)CN1Cl.

What is the InChIKey of (2R)-1-chloro-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide?

The InChIKey is PYXCTYJTOTVANV-IQUTYRLHSA-N. The full InChI is InChI=1S/C23H24Cl2F2N6O/c24-17-11-29-22(32-20(17)16-10-28-18-7-2-1-6-15(16)18)31-14-5-3-4-13(8-14)30-21(34)19-9-23(26,27)12-33(19)25/h1-2,6-7,10-11,13-14,19,28H,3-5,8-9,12H2,(H,30,34)(H,29,31,32)/t13-,14+,19+/m0/s1.

What are the key properties of (2R)-1-chloro-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide?

(2R)-1-chloro-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide has a molecular weight of 509.39 g/mol, XLogP of 4.98, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-1-chloro-N-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-4,4-difluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118425983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).