1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one

C17H18F3N5O — CID 118115651

IUPAC1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)N1CC[C@@H]2CCN(c3ncnc4[nH]ccc34)[C@@H]2C1)C(F)(F)F
InChIInChI=1S/C17H18F3N5O/c1-10(17(18,19)20)16(26)24-6-3-11-4-7-25(13(11)8-24)15-12-2-5-21-14(12)22-9-23-15/h2,5,9,11,13H,1,3-4,6-8H2,(H,21,22,23)/t11-,13-/m1/s1
InChIKeyILKDKXFUMINCQT-DGCLKSJQSA-N
MW365.36 g/mol
LogP2.50
Rot. Bonds2

About 1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one

1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one (PubChem CID 118115651) has the molecular formula C17H18F3N5O and a molecular weight of 365.36 g/mol. Its IUPAC name is 1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one.

Molecular Properties

Compound Name1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one
PubChem CID118115651
Molecular FormulaC17H18F3N5O
Molecular Weight365.36 g/mol
Exact Mass365.15
IUPAC Name1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one
SMILESC=C(C(=O)N1CC[C@@H]2CCN(c3ncnc4[nH]ccc34)[C@@H]2C1)C(F)(F)F
InChIInChI=1S/C17H18F3N5O/c1-10(17(18,19)20)16(26)24-6-3-11-4-7-25(13(11)8-24)15-12-2-5-21-14(12)22-9-23-15/h2,5,9,11,13H,1,3-4,6-8H2,(H,21,22,23)/t11-,13-/m1/s1
InChIKeyILKDKXFUMINCQT-DGCLKSJQSA-N
XLogP2.50
TPSA65.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one with MolForge

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Related Compounds

Tofacitinib
CID 9926791
Ritlecitinib
CID 118115473
Delgocitinib
CID 50914062
PF-956980
CID 53344620
racemic-Tasocitinib
CID 9818231
Jak3-IN-7
CID 50913620
rac-1-((3aR,7aR)-1-(7H-Pyrrolo[2,3-d]pyrimidin-4-yl)hexahydro-1H-pyrrolo[2,3-c]pyridin-6(2H)-yl)prop-2-en-1-one
CID 118115537
US9617258, Example 11
CID 118115600
US9617258, Example 14
CID 118115718
US9617258, Example 12
CID 118116131
(3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)piperidine-3-carboxamide
CID 122432200
(3R)-1-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 122432373

Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one?
The IUPAC name of 1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one (CID 118115651) is 1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one.
What is the SMILES notation for 1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one?
The canonical SMILES for 1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one is C=C(C(=O)N1CC[C@@H]2CCN(c3ncnc4[nH]ccc34)[C@@H]2C1)C(F)(F)F.
What is the InChIKey of 1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one?
The InChIKey is ILKDKXFUMINCQT-DGCLKSJQSA-N. The full InChI is InChI=1S/C17H18F3N5O/c1-10(17(18,19)20)16(26)24-6-3-11-4-7-25(13(11)8-24)15-12-2-5-21-14(12)22-9-23-15/h2,5,9,11,13H,1,3-4,6-8H2,(H,21,22,23)/t11-,13-/m1/s1.
What are the key properties of 1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one?
1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one has a molecular weight of 365.36 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,7aS)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,3a,4,5,7,7a-hexahydro-2H-pyrrolo[2,3-c]pyridin-6-yl]-2-(trifluoromethyl)prop-2-en-1-one is sourced from PubChem (CID 118115651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).