2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile

C14H12FN5 — CID 174581397

IUPAC2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile
SMILESCC(C(F)C#N)n1ccc(-c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C14H12FN5/c1-9(12(15)6-16)20-5-3-10(7-20)13-11-2-4-17-14(11)19-8-18-13/h2-5,7-9,12H,1H3,(H,17,18,19)
InChIKeyOGQPQHFDFFBEEM-UHFFFAOYSA-N
MW269.28 g/mol
LogP2.85
Rot. Bonds3

About 2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile

2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile (PubChem CID 174581397) has the molecular formula C14H12FN5 and a molecular weight of 269.28 g/mol. Its IUPAC name is 2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile.

Molecular Properties

Compound Name2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile
PubChem CID174581397
Molecular FormulaC14H12FN5
Molecular Weight269.28 g/mol
Exact Mass269.11
IUPAC Name2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile
SMILESCC(C(F)C#N)n1ccc(-c2ncnc3[nH]ccc23)c1
InChIInChI=1S/C14H12FN5/c1-9(12(15)6-16)20-5-3-10(7-20)13-11-2-4-17-14(11)19-8-18-13/h2-5,7-9,12H,1H3,(H,17,18,19)
InChIKeyOGQPQHFDFFBEEM-UHFFFAOYSA-N
XLogP2.85
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-(2,2,2-trifluoroethyl)pyrrol-3-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 147607020
3-[1-(1,3-benzoxazol-2-yl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile
CID 59589085
4-(1-hex-5-yn-3-ylpyrazol-4-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 57477904
6-[3-[2-cyano-1-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]ethyl]pyrrolidin-1-yl]thieno[3,2-c]pyridine-7-carbonitrile
CID 59589055
5,5-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]hexanenitrile
CID 44625421
molecular hydrogen;N-propan-2-yl-2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanamide
CID 158613024
4-methyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]octanenitrile
CID 134187309
4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]pentan-2-one
CID 66597305
4-[1-(1,1,1,5,5-pentafluoropentan-2-yl)pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
CID 57478028
(2R)-2-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile
CID 90214848
4-[4-[2-fluoro-4-(trifluoromethyl)benzoyl]piperazin-1-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile
CID 50997607
4-[3-(1-pyrrolidin-1-ylethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidine
CID 50980934

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
The IUPAC name of 2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile (CID 174581397) is 2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile.
What is the SMILES notation for 2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
The canonical SMILES for 2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile is CC(C(F)C#N)n1ccc(-c2ncnc3[nH]ccc23)c1.
What is the InChIKey of 2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
The InChIKey is OGQPQHFDFFBEEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN5/c1-9(12(15)6-16)20-5-3-10(7-20)13-11-2-4-17-14(11)19-8-18-13/h2-5,7-9,12H,1H3,(H,17,18,19).
What are the key properties of 2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile?
2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile has a molecular weight of 269.28 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]butanenitrile is sourced from PubChem (CID 174581397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).