3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide

C17H14F4N6O — CID 58964348

IUPAC3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESO=C(NCC(F)(F)F)C1CC(c2nc(-c3c[nH]c4ncncc34)ncc2F)C1
InChIInChI=1S/C17H14F4N6O/c18-12-5-24-15(11-4-23-14-10(11)3-22-7-26-14)27-13(12)8-1-9(2-8)16(28)25-6-17(19,20)21/h3-5,7-9H,1-2,6H2,(H,25,28)(H,22,23,26)
InChIKeyINQLRWPXEOEJQT-UHFFFAOYSA-N
MW394.33 g/mol
LogP2.73
Rot. Bonds4

About 3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide

3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (PubChem CID 58964348) has the molecular formula C17H14F4N6O and a molecular weight of 394.33 g/mol. Its IUPAC name is 3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
PubChem CID58964348
Molecular FormulaC17H14F4N6O
Molecular Weight394.33 g/mol
Exact Mass394.12
IUPAC Name3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide
SMILESO=C(NCC(F)(F)F)C1CC(c2nc(-c3c[nH]c4ncncc34)ncc2F)C1
InChIInChI=1S/C17H14F4N6O/c18-12-5-24-15(11-4-23-14-10(11)3-22-7-26-14)27-13(12)8-1-9(2-8)16(28)25-6-17(19,20)21/h3-5,7-9H,1-2,6H2,(H,25,28)(H,22,23,26)
InChIKeyINQLRWPXEOEJQT-UHFFFAOYSA-N
XLogP2.73
TPSA96.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.33
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,4S)-4-fluoro-2-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 58964326
(2S)-1-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 58964352
3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-3-methyl-1-(2,2,2-trifluoroethylamino)butan-2-one
CID 163933610
2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-(3-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 143435847
(2R)-1-[5-methyl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 71111543
cis-(1S,4S)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-4-methyl-N-(2,2,2-trifluoroethyl)cyclopentane-1-carboxamide
CID 59613989
2-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]methyl]cyclohexyl]-1-pyrrolidin-1-ylethanone
CID 148831004
(2R,4S)-1-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]-4-hydroxy-N-(2,2,2-trifluoroethyl)pyrrolidine-2-carboxamide
CID 59422116
3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 69303607
N-[(1S,3R)-3-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]cyclohexyl]propanamide
CID 130402586
2-[[4-pyrrolidin-1-yl-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-1,3,5-triazin-2-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide
CID 143435843
5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
CID 130402680

Frequently Asked Questions

What is the IUPAC name of 3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The IUPAC name of 3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide (CID 58964348) is 3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is O=C(NCC(F)(F)F)C1CC(c2nc(-c3c[nH]c4ncncc34)ncc2F)C1.
What is the InChIKey of 3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
The InChIKey is INQLRWPXEOEJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F4N6O/c18-12-5-24-15(11-4-23-14-10(11)3-22-7-26-14)27-13(12)8-1-9(2-8)16(28)25-6-17(19,20)21/h3-5,7-9H,1-2,6H2,(H,25,28)(H,22,23,26).
What are the key properties of 3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide?
3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide has a molecular weight of 394.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]-N-(2,2,2-trifluoroethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 58964348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).