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

C25H22F3N9O2 — CID 68778152

IUPAC2-[(3S)-3-[(1S)-2-cyano-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]ethyl]pyrrolidin-1-yl]-4-methylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21N9.C2HF3O2/c1-15-3-7-27-23(19(15)10-25)31-9-5-16(12-31)20(2-6-24)32-13-17(11-30-32)21-18-4-8-26-22(18)29-14-28-21;3-2(4,5)1(6)7/h3-4,7-8,11,13-14,16,20H,2,5,9,12H2,1H3,(H,26,28,29);(H,6,7)/t16-,20-;/m0./s1
InChIKeyOZYZNSVZNUHARA-XXRBRTKDSA-N
MW537.51 g/mol
LogP4.01
Rot. Bonds5

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-methylpyridine-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-methylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (PubChem CID 68778152) has the molecular formula C25H22F3N9O2 and a molecular weight of 537.51 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-methylpyridine-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-methylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
PubChem CID68778152
Molecular FormulaC25H22F3N9O2
Molecular Weight537.51 g/mol
Exact Mass537.18
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-methylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid
SMILESCc1ccnc(N2CC[C@H]([C@H](CC#N)n3cc(-c4ncnc5[nH]ccc45)cn3)C2)c1C#N.O=C(O)C(F)(F)F
InChIInChI=1S/C23H21N9.C2HF3O2/c1-15-3-7-27-23(19(15)10-25)31-9-5-16(12-31)20(2-6-24)32-13-17(11-30-32)21-18-4-8-26-22(18)29-14-28-21;3-2(4,5)1(6)7/h3-4,7-8,11,13-14,16,20H,2,5,9,12H2,1H3,(H,26,28,29);(H,6,7)/t16-,20-;/m0./s1
InChIKeyOZYZNSVZNUHARA-XXRBRTKDSA-N
XLogP4.01
TPSA160.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.51
LogP ≤ 54.01
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-methylpyridine-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-methylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid (CID 68778152) 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-methylpyridine-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-methylpyridine-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-methylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is Cc1ccnc(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-methylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid?
The InChIKey is OZYZNSVZNUHARA-XXRBRTKDSA-N. The full InChI is InChI=1S/C23H21N9.C2HF3O2/c1-15-3-7-27-23(19(15)10-25)31-9-5-16(12-31)20(2-6-24)32-13-17(11-30-32)21-18-4-8-26-22(18)29-14-28-21;3-2(4,5)1(6)7/h3-4,7-8,11,13-14,16,20H,2,5,9,12H2,1H3,(H,26,28,29);(H,6,7)/t16-,20-;/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-methylpyridine-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-methylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid has a molecular weight of 537.51 g/mol, XLogP of 4.01, 5 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-methylpyridine-3-carbonitrile;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68778152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).