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

C26H23F4N9O2 — CID 68777725

IUPAC2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(F)c1ccnc(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22FN9.C2HF3O2/c1-15(25)18-3-8-29-24(20(18)10-27)33-9-5-16(12-33)21(2-6-26)34-13-17(11-32-34)22-19-4-7-28-23(19)31-14-30-22;3-2(4,5)1(6)7/h3-4,7-8,11,13-16,21H,2,5,9,12H2,1H3,(H,28,30,31);(H,6,7)/t15?,16-,21-;/m0./s1
InChIKeyFVMKGEZEHHWIKW-NQJKTDTGSA-N
MW569.52 g/mol
LogP4.73
Rot. Bonds6

About 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile;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]-4-(1-fluoroethyl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 68777725) has the molecular formula C26H23F4N9O2 and a molecular weight of 569.52 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]-4-(1-fluoroethyl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID68777725
Molecular FormulaC26H23F4N9O2
Molecular Weight569.52 g/mol
Exact Mass569.19
IUPAC Name2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCC(F)c1ccnc(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C24H22FN9.C2HF3O2/c1-15(25)18-3-8-29-24(20(18)10-27)33-9-5-16(12-33)21(2-6-26)34-13-17(11-32-34)22-19-4-7-28-23(19)31-14-30-22;3-2(4,5)1(6)7/h3-4,7-8,11,13-16,21H,2,5,9,12H2,1H3,(H,28,30,31);(H,6,7)/t15?,16-,21-;/m0./s1
InChIKeyFVMKGEZEHHWIKW-NQJKTDTGSA-N
XLogP4.73
TPSA160.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.52
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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]-4-(1-fluoroethyl)pyridine-3-carbonitrile;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]-4-(1-fluoroethyl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 68777725) is 2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-(1-fluoroethyl)pyridine-3-carbonitrile;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]-4-(1-fluoroethyl)pyridine-3-carbonitrile;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]-4-(1-fluoroethyl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is CC(F)c1ccnc(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N.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]-4-(1-fluoroethyl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is FVMKGEZEHHWIKW-NQJKTDTGSA-N. The full InChI is InChI=1S/C24H22FN9.C2HF3O2/c1-15(25)18-3-8-29-24(20(18)10-27)33-9-5-16(12-33)21(2-6-26)34-13-17(11-32-34)22-19-4-7-28-23(19)31-14-30-22;3-2(4,5)1(6)7/h3-4,7-8,11,13-16,21H,2,5,9,12H2,1H3,(H,28,30,31);(H,6,7)/t15?,16-,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]-4-(1-fluoroethyl)pyridine-3-carbonitrile;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]-4-(1-fluoroethyl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 569.52 g/mol, XLogP of 4.73, 6 rotatable bonds, 2 hydrogen bond donors, and 9 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]-4-(1-fluoroethyl)pyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68777725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).