3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile

C20H13F4N5S — CID 175760376

IUPAC3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile
SMILESN#Cc1c(F)c2ccccc2n1CCNc1cc(-c2cc(C(F)(F)F)cs2)ncn1
InChIInChI=1S/C20H13F4N5S/c21-19-13-3-1-2-4-15(13)29(16(19)9-25)6-5-26-18-8-14(27-11-28-18)17-7-12(10-30-17)20(22,23)24/h1-4,7-8,10-11H,5-6H2,(H,26,27,28)
InChIKeyDKXJBJWEPFYYKA-UHFFFAOYSA-N
MW431.42 g/mol
LogP5.30
Rot. Bonds5

About 3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile

3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile (PubChem CID 175760376) has the molecular formula C20H13F4N5S and a molecular weight of 431.42 g/mol. Its IUPAC name is 3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile.

Molecular Properties

Compound Name3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile
PubChem CID175760376
Molecular FormulaC20H13F4N5S
Molecular Weight431.42 g/mol
Exact Mass431.08
IUPAC Name3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile
SMILESN#Cc1c(F)c2ccccc2n1CCNc1cc(-c2cc(C(F)(F)F)cs2)ncn1
InChIInChI=1S/C20H13F4N5S/c21-19-13-3-1-2-4-15(13)29(16(19)9-25)6-5-26-18-8-14(27-11-28-18)17-7-12(10-30-17)20(22,23)24/h1-4,7-8,10-11H,5-6H2,(H,26,27,28)
InChIKeyDKXJBJWEPFYYKA-UHFFFAOYSA-N
XLogP5.30
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.42
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
The IUPAC name of 3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile (CID 175760376) is 3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile.
What is the SMILES notation for 3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
The canonical SMILES for 3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile is N#Cc1c(F)c2ccccc2n1CCNc1cc(-c2cc(C(F)(F)F)cs2)ncn1.
What is the InChIKey of 3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
The InChIKey is DKXJBJWEPFYYKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F4N5S/c21-19-13-3-1-2-4-15(13)29(16(19)9-25)6-5-26-18-8-14(27-11-28-18)17-7-12(10-30-17)20(22,23)24/h1-4,7-8,10-11H,5-6H2,(H,26,27,28).
What are the key properties of 3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile?
3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile has a molecular weight of 431.42 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-1-[2-[[6-[4-(trifluoromethyl)thiophen-2-yl]pyrimidin-4-yl]amino]ethyl]indole-2-carbonitrile is sourced from PubChem (CID 175760376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).