(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide

C27H32ClF2N7O2 — CID 118426032

IUPAC(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C27H32ClF2N7O2/c1-37(2)12-6-11-23(38)33-16-27(29,30)25(39)34-17-7-5-8-18(13-17)35-26-32-15-21(28)24(36-26)20-14-31-22-10-4-3-9-19(20)22/h3-4,6,9-11,14-15,17-18,31H,5,7-8,12-13,16H2,1-2H3,(H,33,38)(H,34,39)(H,32,35,36)/b11-6+/t17-,18+/m0/s1
InChIKeySIUOUTYULWMGSZ-GCYIJFDNSA-N
MW560.05 g/mol
LogP3.99
Rot. Bonds10

About (E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide (PubChem CID 118426032) has the molecular formula C27H32ClF2N7O2 and a molecular weight of 560.05 g/mol. Its IUPAC name is (E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide
PubChem CID118426032
Molecular FormulaC27H32ClF2N7O2
Molecular Weight560.05 g/mol
Exact Mass559.23
IUPAC Name(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1
InChIInChI=1S/C27H32ClF2N7O2/c1-37(2)12-6-11-23(38)33-16-27(29,30)25(39)34-17-7-5-8-18(13-17)35-26-32-15-21(28)24(36-26)20-14-31-22-10-4-3-9-19(20)22/h3-4,6,9-11,14-15,17-18,31H,5,7-8,12-13,16H2,1-2H3,(H,33,38)(H,34,39)(H,32,35,36)/b11-6+/t17-,18+/m0/s1
InChIKeySIUOUTYULWMGSZ-GCYIJFDNSA-N
XLogP3.99
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.05
LogP ≤ 53.99
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide (CID 118426032) is (E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)NCC(F)(F)C(=O)N[C@H]1CCC[C@@H](Nc2ncc(Cl)c(-c3c[nH]c4ccccc34)n2)C1.
What is the InChIKey of (E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is SIUOUTYULWMGSZ-GCYIJFDNSA-N. The full InChI is InChI=1S/C27H32ClF2N7O2/c1-37(2)12-6-11-23(38)33-16-27(29,30)25(39)34-17-7-5-8-18(13-17)35-26-32-15-21(28)24(36-26)20-14-31-22-10-4-3-9-19(20)22/h3-4,6,9-11,14-15,17-18,31H,5,7-8,12-13,16H2,1-2H3,(H,33,38)(H,34,39)(H,32,35,36)/b11-6+/t17-,18+/m0/s1.
What are the key properties of (E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 560.05 g/mol, XLogP of 3.99, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[[(1S,3R)-3-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]cyclohexyl]amino]-2,2-difluoro-3-oxopropyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 118426032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).