2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

C28H24F7N9O5 — CID 87569907

About 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)

2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87569907) has the molecular formula C28H24F7N9O5 and a molecular weight of 699.54 g/mol. Its IUPAC name is 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 87569907
• Molecular Formula: C28H24F7N9O5
• Molecular Weight: 699.54 g/mol
• Exact Mass: 699.18
• IUPAC Name: 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCc1c(F)cnc(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H22FN9O.2C2HF3O2/c1-35-13-19-18(8-27)24(29-10-20(19)25)33-7-4-15(11-33)21(2-5-26)34-12-16(9-32-34)22-17-3-6-28-23(17)31-14-30-22;2*3-2(4,5)1(6)7/h3,6,9-10,12,14-15,21H,2,4,7,11,13H2,1H3,(H,28,30,31);2*(H,6,7)/t15-,21-;;/m0../s1
• InChIKey: MHUIBARLDLUHDL-JPGZUURYSA-N
• XLogP: 4.62
• TPSA: 206.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.54
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) (CID 87569907) is 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is COCc1c(F)cnc(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is MHUIBARLDLUHDL-JPGZUURYSA-N. The full InChI is InChI=1S/C24H22FN9O.2C2HF3O2/c1-35-13-19-18(8-27)24(29-10-20(19)25)33-7-4-15(11-33)21(2-5-26)34-12-16(9-32-34)22-17-3-6-28-23(17)31-14-30-22;2*3-2(4,5)1(6)7/h3,6,9-10,12,14-15,21H,2,4,7,11,13H2,1H3,(H,28,30,31);2*(H,6,7)/t15-,21-;;/m0../s1.

What are the key properties of 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid)?

2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 699.54 g/mol, XLogP of 4.62, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-5-fluoro-4-(methoxymethyl)pyridine-3-carbonitrile;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87569907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).