[[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate

C24H22F3N11O2S — CID 118040537

IUPAC[[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate
SMILESO=C(ONc1ncc(SCC2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)c(-c2ncn[nH]2)n1)C(F)(F)F
InChIInChI=1S/C24H22F3N11O2S/c25-24(26,27)22(39)40-37-23-29-8-17(19(35-23)21-32-12-33-36-21)41-10-13-1-3-15(4-2-13)38-9-14(7-34-38)18-16-5-6-28-20(16)31-11-30-18/h5-9,11-13,15H,1-4,10H2,(H,28,30,31)(H,29,35,37)(H,32,33,36)
InChIKeyVPXBYPDCMHFIFO-UHFFFAOYSA-N
MW585.58 g/mol
LogP4.35
Rot. Bonds8

About [[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate

[[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate (PubChem CID 118040537) has the molecular formula C24H22F3N11O2S and a molecular weight of 585.58 g/mol. Its IUPAC name is [[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate
PubChem CID118040537
Molecular FormulaC24H22F3N11O2S
Molecular Weight585.58 g/mol
Exact Mass585.16
IUPAC Name[[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate
SMILESO=C(ONc1ncc(SCC2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)c(-c2ncn[nH]2)n1)C(F)(F)F
InChIInChI=1S/C24H22F3N11O2S/c25-24(26,27)22(39)40-37-23-29-8-17(19(35-23)21-32-12-33-36-21)41-10-13-1-3-15(4-2-13)38-9-14(7-34-38)18-16-5-6-28-20(16)31-11-30-18/h5-9,11-13,15H,1-4,10H2,(H,28,30,31)(H,29,35,37)(H,32,33,36)
InChIKeyVPXBYPDCMHFIFO-UHFFFAOYSA-N
XLogP4.35
TPSA165.07 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.58
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate (CID 118040537) is [[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate is O=C(ONc1ncc(SCC2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)c(-c2ncn[nH]2)n1)C(F)(F)F.
What is the InChIKey of [[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate?
The InChIKey is VPXBYPDCMHFIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N11O2S/c25-24(26,27)22(39)40-37-23-29-8-17(19(35-23)21-32-12-33-36-21)41-10-13-1-3-15(4-2-13)38-9-14(7-34-38)18-16-5-6-28-20(16)31-11-30-18/h5-9,11-13,15H,1-4,10H2,(H,28,30,31)(H,29,35,37)(H,32,33,36).
What are the key properties of [[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate?
[[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate has a molecular weight of 585.58 g/mol, XLogP of 4.35, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[5-[[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclohexyl]methylsulfanyl]-4-(1H-1,2,4-triazol-5-yl)pyrimidin-2-yl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 118040537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).