5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile

C25H16F5N7O — CID 130204124

IUPAC5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
SMILESCn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C25H16F5N7O/c1-36-17(3-6-33-36)35-25-32-5-2-16(34-25)13-8-12-4-7-37(24(12)14(9-13)11-31)18(38)10-15-19(26)21(28)23(30)22(29)20(15)27/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,32,34,35)
InChIKeyINYUGJPGUGFCNM-UHFFFAOYSA-N
MW525.44 g/mol
LogP4.32
Rot. Bonds5

About 5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile

5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile (PubChem CID 130204124) has the molecular formula C25H16F5N7O and a molecular weight of 525.44 g/mol. Its IUPAC name is 5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
PubChem CID130204124
Molecular FormulaC25H16F5N7O
Molecular Weight525.44 g/mol
Exact Mass525.13
IUPAC Name5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile
SMILESCn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2c(F)c(F)c(F)c(F)c2F)n1
InChIInChI=1S/C25H16F5N7O/c1-36-17(3-6-33-36)35-25-32-5-2-16(34-25)13-8-12-4-7-37(24(12)14(9-13)11-31)18(38)10-15-19(26)21(28)23(30)22(29)20(15)27/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,32,34,35)
InChIKeyINYUGJPGUGFCNM-UHFFFAOYSA-N
XLogP4.32
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.44
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
The IUPAC name of 5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile (CID 130204124) is 5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile.
What is the SMILES notation for 5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
The canonical SMILES for 5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile is Cn1nccc1Nc1nccc(-c2cc(C#N)c3c(c2)CCN3C(=O)Cc2c(F)c(F)c(F)c(F)c2F)n1.
What is the InChIKey of 5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
The InChIKey is INYUGJPGUGFCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16F5N7O/c1-36-17(3-6-33-36)35-25-32-5-2-16(34-25)13-8-12-4-7-37(24(12)14(9-13)11-31)18(38)10-15-19(26)21(28)23(30)22(29)20(15)27/h2-3,5-6,8-9H,4,7,10H2,1H3,(H,32,34,35).
What are the key properties of 5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile?
5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile has a molecular weight of 525.44 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-methylpyrazol-3-yl)amino]pyrimidin-4-yl]-1-[2-(2,3,4,5,6-pentafluorophenyl)acetyl]-2,3-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130204124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).