(3S)-3-[(3S)-1-(2,6-dichloro-3-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid

C23H19Cl2F3N8O2 — CID 86647964

IUPAC(3S)-3-[(3S)-1-(2,6-dichloro-3-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESN#CC[C@@H]([C@H]1CCN(c2ccc(Cl)nc2Cl)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18Cl2N8.C2HF3O2/c22-18-2-1-17(20(23)29-18)30-8-5-13(10-30)16(3-6-24)31-11-14(9-28-31)19-15-4-7-25-21(15)27-12-26-19;3-2(4,5)1(6)7/h1-2,4,7,9,11-13,16H,3,5,8,10H2,(H,25,26,27);(H,6,7)/t13-,16-;/m0./s1
InChIKeyVGVPLNUZXIMFHW-LINSIKMZSA-N
MW567.36 g/mol
LogP5.14
Rot. Bonds5

About (3S)-3-[(3S)-1-(2,6-dichloro-3-pyridinyl)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-(2,6-dichloro-3-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (PubChem CID 86647964) has the molecular formula C23H19Cl2F3N8O2 and a molecular weight of 567.36 g/mol. Its IUPAC name is (3S)-3-[(3S)-1-(2,6-dichloro-3-pyridinyl)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-(2,6-dichloro-3-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
PubChem CID86647964
Molecular FormulaC23H19Cl2F3N8O2
Molecular Weight567.36 g/mol
Exact Mass566.10
IUPAC Name(3S)-3-[(3S)-1-(2,6-dichloro-3-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid
SMILESN#CC[C@@H]([C@H]1CCN(c2ccc(Cl)nc2Cl)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H18Cl2N8.C2HF3O2/c22-18-2-1-17(20(23)29-18)30-8-5-13(10-30)16(3-6-24)31-11-14(9-28-31)19-15-4-7-25-21(15)27-12-26-19;3-2(4,5)1(6)7/h1-2,4,7,9,11-13,16H,3,5,8,10H2,(H,25,26,27);(H,6,7)/t13-,16-;/m0./s1
InChIKeyVGVPLNUZXIMFHW-LINSIKMZSA-N
XLogP5.14
TPSA136.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.36
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (3S)-3-[(3S)-1-(2,6-dichloro-3-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(3S)-1-(2,6-dichloro-3-pyridinyl)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-(2,6-dichloro-3-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid (CID 86647964) is (3S)-3-[(3S)-1-(2,6-dichloro-3-pyridinyl)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-(2,6-dichloro-3-pyridinyl)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-(2,6-dichloro-3-pyridinyl)pyrrolidin-3-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;2,2,2-trifluoroacetic acid is N#CC[C@@H]([C@H]1CCN(c2ccc(Cl)nc2Cl)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of (3S)-3-[(3S)-1-(2,6-dichloro-3-pyridinyl)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 VGVPLNUZXIMFHW-LINSIKMZSA-N. The full InChI is InChI=1S/C21H18Cl2N8.C2HF3O2/c22-18-2-1-17(20(23)29-18)30-8-5-13(10-30)16(3-6-24)31-11-14(9-28-31)19-15-4-7-25-21(15)27-12-26-19;3-2(4,5)1(6)7/h1-2,4,7,9,11-13,16H,3,5,8,10H2,(H,25,26,27);(H,6,7)/t13-,16-;/m0./s1.
What are the key properties of (3S)-3-[(3S)-1-(2,6-dichloro-3-pyridinyl)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-(2,6-dichloro-3-pyridinyl)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 567.36 g/mol, XLogP of 5.14, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(3S)-1-(2,6-dichloro-3-pyridinyl)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 86647964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).