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

C29H28ClF3N6O — CID 118034046

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

N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide (PubChem CID 118034046) has the molecular formula C29H28ClF3N6O and a molecular weight of 569.03 g/mol. Its IUPAC name is N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide
• PubChem CID: 118034046
• Molecular Formula: C29H28ClF3N6O
• Molecular Weight: 569.03 g/mol
• Exact Mass: 568.20
• IUPAC Name: N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)F)cc1
• InChI: InChI=1S/C29H28ClF3N6O/c1-2-25(40)36-18-12-10-17(11-13-18)27(29(31,32)33)37-19-6-5-7-20(14-19)38-28-35-16-23(30)26(39-28)22-15-34-24-9-4-3-8-21(22)24/h2-4,8-13,15-16,19-20,27,34,37H,1,5-7,14H2,(H,36,40)(H,35,38,39)/t19-,20+,27+/m0/s1
• InChIKey: COHOSVMVJWRZRE-ASHZAFPQSA-N
• XLogP: 7.02
• TPSA: 94.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.03
LogP ≤ 5	7.02
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-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide?

The IUPAC name of N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide (CID 118034046) is N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide is C=CC(=O)Nc1ccc([C@@H](N[C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)C(F)(F)F)cc1.

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

The InChIKey is COHOSVMVJWRZRE-ASHZAFPQSA-N. The full InChI is InChI=1S/C29H28ClF3N6O/c1-2-25(40)36-18-12-10-17(11-13-18)27(29(31,32)33)37-19-6-5-7-20(14-19)38-28-35-16-23(30)26(39-28)22-15-34-24-9-4-3-8-21(22)24/h2-4,8-13,15-16,19-20,27,34,37H,1,5-7,14H2,(H,36,40)(H,35,38,39)/t19-,20+,27+/m0/s1.

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

N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide has a molecular weight of 569.03 g/mol, XLogP of 7.02, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[(1R)-1-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2,2-trifluoroethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118034046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).