1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one

C26H28ClF3N6O — CID 135255448

IUPAC1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1C(F)(F)F
InChIInChI=1S/C26H28ClF3N6O/c1-2-23(37)36-11-10-35(15-22(36)26(28,29)30)17-7-5-6-16(12-17)33-25-32-14-20(27)24(34-25)19-13-31-21-9-4-3-8-18(19)21/h2-4,8-9,13-14,16-17,22,31H,1,5-7,10-12,15H2,(H,32,33,34)/t16-,17+,22?/m1/s1
InChIKeyKFJVVEDDGRIBOT-KDPSSXBDSA-N
MW533.00 g/mol
LogP5.26
Rot. Bonds5

About 1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one

1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 135255448) has the molecular formula C26H28ClF3N6O and a molecular weight of 533.00 g/mol. Its IUPAC name is 1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID135255448
Molecular FormulaC26H28ClF3N6O
Molecular Weight533.00 g/mol
Exact Mass532.20
IUPAC Name1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1C(F)(F)F
InChIInChI=1S/C26H28ClF3N6O/c1-2-23(37)36-11-10-35(15-22(36)26(28,29)30)17-7-5-6-16(12-17)33-25-32-14-20(27)24(34-25)19-13-31-21-9-4-3-8-18(19)21/h2-4,8-9,13-14,16-17,22,31H,1,5-7,10-12,15H2,(H,32,33,34)/t16-,17+,22?/m1/s1
InChIKeyKFJVVEDDGRIBOT-KDPSSXBDSA-N
XLogP5.26
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.00
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one (CID 135255448) is 1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCN([C@H]2CCC[C@@H](Nc3ncc(Cl)c(-c4c[nH]c5ccccc45)n3)C2)CC1C(F)(F)F.
What is the InChIKey of 1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is KFJVVEDDGRIBOT-KDPSSXBDSA-N. The full InChI is InChI=1S/C26H28ClF3N6O/c1-2-23(37)36-11-10-35(15-22(36)26(28,29)30)17-7-5-6-16(12-17)33-25-32-14-20(27)24(34-25)19-13-31-21-9-4-3-8-18(19)21/h2-4,8-9,13-14,16-17,22,31H,1,5-7,10-12,15H2,(H,32,33,34)/t16-,17+,22?/m1/s1.
What are the key properties of 1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one?
1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 533.00 g/mol, XLogP of 5.26, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]-2-(trifluoromethyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 135255448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).