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

C19H12F4N8O — CID 143435847

IUPAC2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-(3-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(NCC(F)(F)F)C(Nc1nc(-c2c[nH]c3ncncc23)ncc1F)C1=C=C=CN=C1
InChIInChI=1S/C19H12F4N8O/c20-13-7-27-16(12-6-26-15-11(12)5-25-9-29-15)31-17(13)30-14(10-2-1-3-24-4-10)18(32)28-8-19(21,22)23/h3-7,9,14H,8H2,(H,28,32)(H,25,26,29)(H,27,30,31)
InChIKeyVXCRXLZCJURHOZ-UHFFFAOYSA-N
MW444.35 g/mol
LogP2.29
Rot. Bonds6

About 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

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 (PubChem CID 143435847) has the molecular formula C19H12F4N8O and a molecular weight of 444.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-(3-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide
PubChem CID143435847
Molecular FormulaC19H12F4N8O
Molecular Weight444.35 g/mol
Exact Mass444.11
IUPAC Name2-[[5-fluoro-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-2-(3-pyridinyl)-N-(2,2,2-trifluoroethyl)acetamide
SMILESO=C(NCC(F)(F)F)C(Nc1nc(-c2c[nH]c3ncncc23)ncc1F)C1=C=C=CN=C1
InChIInChI=1S/C19H12F4N8O/c20-13-7-27-16(12-6-26-15-11(12)5-25-9-29-15)31-17(13)30-14(10-2-1-3-24-4-10)18(32)28-8-19(21,22)23/h3-7,9,14H,8H2,(H,28,32)(H,25,26,29)(H,27,30,31)
InChIKeyVXCRXLZCJURHOZ-UHFFFAOYSA-N
XLogP2.29
TPSA120.84 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.35
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
3-methoxy-2-[[2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 69303607
5-fluoro-N-propan-2-yl-2-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)pyrimidin-4-amine
CID 130402680
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
(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
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
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 24885067
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)pentanamide
CID 154487779
(2R)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 159375621
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
(2S)-2-[[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrimidin-4-yl]amino]-4-cyano-N-(2,2,2-trifluoroethyl)butanamide;molecular hydrogen
CID 158782295
2-[[4-cyano-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]amino]-N-(2,2,2-trifluoroethyl)propanamide
CID 69303848

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCC(F)(F)F)C(Nc1nc(-c2c[nH]c3ncncc23)ncc1F)C1=C=C=CN=C1.
What is the InChIKey of 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?
The InChIKey is VXCRXLZCJURHOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F4N8O/c20-13-7-27-16(12-6-26-15-11(12)5-25-9-29-15)31-17(13)30-14(10-2-1-3-24-4-10)18(32)28-8-19(21,22)23/h3-7,9,14H,8H2,(H,28,32)(H,25,26,29)(H,27,30,31).
What are the key properties of 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?
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 has a molecular weight of 444.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 143435847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).