(3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

C23H21F4N9O3 — CID 68777331

IUPAC(3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESCOc1ncc(F)c(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20FN9O.C2HF3O2/c1-32-21-25-9-16(22)20(29-21)30-7-4-13(10-30)17(2-5-23)31-11-14(8-28-31)18-15-3-6-24-19(15)27-12-26-18;3-2(4,5)1(6)7/h3,6,8-9,11-13,17H,2,4,7,10H2,1H3,(H,24,26,27);(H,6,7)/t13-,17-;/m0./s1
InChIKeyOIUYESBRPODMDS-KYLFUZKPSA-N
MW547.47 g/mol
LogP3.37
Rot. Bonds6

About (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

(3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 68777331) has the molecular formula C23H21F4N9O3 and a molecular weight of 547.47 g/mol. Its IUPAC name is (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
PubChem CID68777331
Molecular FormulaC23H21F4N9O3
Molecular Weight547.47 g/mol
Exact Mass547.17
IUPAC Name(3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESCOc1ncc(F)c(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H20FN9O.C2HF3O2/c1-32-21-25-9-16(22)20(29-21)30-7-4-13(10-30)17(2-5-23)31-11-14(8-28-31)18-15-3-6-24-19(15)27-12-26-18;3-2(4,5)1(6)7/h3,6,8-9,11-13,17H,2,4,7,10H2,1H3,(H,24,26,27);(H,6,7)/t13-,17-;/m0./s1
InChIKeyOIUYESBRPODMDS-KYLFUZKPSA-N
XLogP3.37
TPSA158.73 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The IUPAC name of (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (CID 68777331) is (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is COc1ncc(F)c(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
The InChIKey is OIUYESBRPODMDS-KYLFUZKPSA-N. The full InChI is InChI=1S/C21H20FN9O.C2HF3O2/c1-32-21-25-9-16(22)20(29-21)30-7-4-13(10-30)17(2-5-23)31-11-14(8-28-31)18-15-3-6-24-19(15)27-12-26-18;3-2(4,5)1(6)7/h3,6,8-9,11-13,17H,2,4,7,10H2,1H3,(H,24,26,27);(H,6,7)/t13-,17-;/m0./s1.
What are the key properties of (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid?
(3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid has a molecular weight of 547.47 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-1-(5-fluoro-2-methoxypyrimidin-4-yl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68777331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).