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

C24H26ClF3N6O — CID 129306170

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

N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-yl]prop-2-enamide (PubChem CID 129306170) has the molecular formula C24H26ClF3N6O and a molecular weight of 506.96 g/mol. Its IUPAC name is N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-yl]prop-2-enamide
• PubChem CID: 129306170
• Molecular Formula: C24H26ClF3N6O
• Molecular Weight: 506.96 g/mol
• Exact Mass: 506.18
• IUPAC Name: N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-yl]prop-2-enamide
• SMILES: C=CC(=O)NC(CN[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1)C(F)(F)F
• InChI: InChI=1S/C24H26ClF3N6O/c1-2-21(35)33-20(24(26,27)28)13-29-14-6-5-7-15(10-14)32-23-31-12-18(25)22(34-23)17-11-30-19-9-4-3-8-16(17)19/h2-4,8-9,11-12,14-15,20,29-30H,1,5-7,10,13H2,(H,33,35)(H,31,32,34)/t14-,15+,20?/m0/s1
• InChIKey: IGKGBXXZKWAKNJ-VKWYCSODSA-N
• XLogP: 4.82
• TPSA: 94.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.96
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-yl]prop-2-enamide (CID 129306170) is N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-yl]prop-2-enamide.

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

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

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

The InChIKey is IGKGBXXZKWAKNJ-VKWYCSODSA-N. The full InChI is InChI=1S/C24H26ClF3N6O/c1-2-21(35)33-20(24(26,27)28)13-29-14-6-5-7-15(10-14)32-23-31-12-18(25)22(34-23)17-11-30-19-9-4-3-8-16(17)19/h2-4,8-9,11-12,14-15,20,29-30H,1,5-7,10,13H2,(H,33,35)(H,31,32,34)/t14-,15+,20?/m0/s1.

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

N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-yl]prop-2-enamide has a molecular weight of 506.96 g/mol, XLogP of 4.82, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-1,1,1-trifluoropropan-2-yl]prop-2-enamide is sourced from PubChem (CID 129306170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).