(E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

C20H23F3N6O2 — CID 118267672

IUPAC(E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)[C@@H]4CC[C@H](C(F)(F)F)C4)CC3)nc12
InChIInChI=1S/C20H23F3N6O2/c21-20(22,23)14-3-1-12(9-14)19(31)29-7-5-28(6-8-29)16-11-26-18-17(27-16)13(10-25-18)2-4-15(24)30/h2,4,10-12,14H,1,3,5-9H2,(H2,24,30)(H,25,26)/b4-2+/t12-,14+/m1/s1
InChIKeyXWPFJPCNNVNZHR-LDVDSAPTSA-N
MW436.44 g/mol
LogP2.08
Rot. Bonds4

About (E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide

(E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (PubChem CID 118267672) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is (E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
PubChem CID118267672
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC Name(E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide
SMILESNC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)[C@@H]4CC[C@H](C(F)(F)F)C4)CC3)nc12
InChIInChI=1S/C20H23F3N6O2/c21-20(22,23)14-3-1-12(9-14)19(31)29-7-5-28(6-8-29)16-11-26-18-17(27-16)13(10-25-18)2-4-15(24)30/h2,4,10-12,14H,1,3,5-9H2,(H2,24,30)(H,25,26)/b4-2+/t12-,14+/m1/s1
InChIKeyXWPFJPCNNVNZHR-LDVDSAPTSA-N
XLogP2.08
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide with MolForge

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Related Compounds

3-Methyl-1-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]butan-1-one
CID 58395268
Phenyl-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]methanone
CID 58395411
1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one
CID 58177324
3-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]butan-1-one
CID 58177327
1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one
CID 58177352
2-methyl-1-[(3R)-3-[[3-(5H-pyrrolo[2,3-b]pyrazin-2-yl)-2-pyridinyl]amino]pyrrolidin-1-yl]propan-1-one
CID 58177446
US9617258, Example 251
CID 118115517
US9617258, Example 256
CID 118115597
US9617258, Example 233
CID 118115669
US9617258, Example 211
CID 118115710
US9617258, Example 247
CID 118115787
US9617258, Example 200
CID 118115809

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The IUPAC name of (E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide (CID 118267672) is (E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The canonical SMILES for (E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is NC(=O)/C=C/c1c[nH]c2ncc(N3CCN(C(=O)[C@@H]4CC[C@H](C(F)(F)F)C4)CC3)nc12.
What is the InChIKey of (E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
The InChIKey is XWPFJPCNNVNZHR-LDVDSAPTSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c21-20(22,23)14-3-1-12(9-14)19(31)29-7-5-28(6-8-29)16-11-26-18-17(27-16)13(10-25-18)2-4-15(24)30/h2,4,10-12,14H,1,3,5-9H2,(H2,24,30)(H,25,26)/b4-2+/t12-,14+/m1/s1.
What are the key properties of (E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide?
(E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide has a molecular weight of 436.44 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2-[4-[(1R,3S)-3-(trifluoromethyl)cyclopentanecarbonyl]piperazin-1-yl]-5H-pyrrolo[2,3-b]pyrazin-7-yl]prop-2-enamide is sourced from PubChem (CID 118267672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).