2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile

C18H16F3N7 — CID 171597792

IUPAC2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile
SMILESCC1(Nc2nc(Nc3cccc4c3cnn4CC#N)ncc2C(F)(F)F)CC1
InChIInChI=1S/C18H16F3N7/c1-17(5-6-17)27-15-12(18(19,20)21)10-23-16(26-15)25-13-3-2-4-14-11(13)9-24-28(14)8-7-22/h2-4,9-10H,5-6,8H2,1H3,(H2,23,25,26,27)
InChIKeyWJMRIKRVOKGDKP-UHFFFAOYSA-N
MW387.37 g/mol
LogP4.08
Rot. Bonds5

About 2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile

2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile (PubChem CID 171597792) has the molecular formula C18H16F3N7 and a molecular weight of 387.37 g/mol. Its IUPAC name is 2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile
PubChem CID171597792
Molecular FormulaC18H16F3N7
Molecular Weight387.37 g/mol
Exact Mass387.14
IUPAC Name2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile
SMILESCC1(Nc2nc(Nc3cccc4c3cnn4CC#N)ncc2C(F)(F)F)CC1
InChIInChI=1S/C18H16F3N7/c1-17(5-6-17)27-15-12(18(19,20)21)10-23-16(26-15)25-13-3-2-4-14-11(13)9-24-28(14)8-7-22/h2-4,9-10H,5-6,8H2,1H3,(H2,23,25,26,27)
InChIKeyWJMRIKRVOKGDKP-UHFFFAOYSA-N
XLogP4.08
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.37
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile?
The IUPAC name of 2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile (CID 171597792) is 2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile?
The canonical SMILES for 2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile is CC1(Nc2nc(Nc3cccc4c3cnn4CC#N)ncc2C(F)(F)F)CC1.
What is the InChIKey of 2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile?
The InChIKey is WJMRIKRVOKGDKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N7/c1-17(5-6-17)27-15-12(18(19,20)21)10-23-16(26-15)25-13-3-2-4-14-11(13)9-24-28(14)8-7-22/h2-4,9-10H,5-6,8H2,1H3,(H2,23,25,26,27).
What are the key properties of 2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile?
2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile has a molecular weight of 387.37 g/mol, XLogP of 4.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-[(1-methylcyclopropyl)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]indazol-1-yl]acetonitrile is sourced from PubChem (CID 171597792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).