4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile

C21H13ClF3N5O — CID 164538844

IUPAC4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
SMILESN#Cc1cc(Nc2cc(Cl)cc(OC(F)(F)F)c2)cc(Nc2ccc3cc[nH]c3c2)n1
InChIInChI=1S/C21H13ClF3N5O/c22-13-5-15(8-18(6-13)31-21(23,24)25)28-16-7-17(11-26)30-20(10-16)29-14-2-1-12-3-4-27-19(12)9-14/h1-10,27H,(H2,28,29,30)
InChIKeyYWHAFLHGFFJHQR-UHFFFAOYSA-N
MW443.82 g/mol
LogP6.47
Rot. Bonds5

About 4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile

4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile (PubChem CID 164538844) has the molecular formula C21H13ClF3N5O and a molecular weight of 443.82 g/mol. Its IUPAC name is 4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
PubChem CID164538844
Molecular FormulaC21H13ClF3N5O
Molecular Weight443.82 g/mol
Exact Mass443.08
IUPAC Name4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile
SMILESN#Cc1cc(Nc2cc(Cl)cc(OC(F)(F)F)c2)cc(Nc2ccc3cc[nH]c3c2)n1
InChIInChI=1S/C21H13ClF3N5O/c22-13-5-15(8-18(6-13)31-21(23,24)25)28-16-7-17(11-26)30-20(10-16)29-14-2-1-12-3-4-27-19(12)9-14/h1-10,27H,(H2,28,29,30)
InChIKeyYWHAFLHGFFJHQR-UHFFFAOYSA-N
XLogP6.47
TPSA85.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.82
LogP ≤ 56.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile?
The IUPAC name of 4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile (CID 164538844) is 4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile.
What is the SMILES notation for 4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile?
The canonical SMILES for 4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile is N#Cc1cc(Nc2cc(Cl)cc(OC(F)(F)F)c2)cc(Nc2ccc3cc[nH]c3c2)n1.
What is the InChIKey of 4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile?
The InChIKey is YWHAFLHGFFJHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N5O/c22-13-5-15(8-18(6-13)31-21(23,24)25)28-16-7-17(11-26)30-20(10-16)29-14-2-1-12-3-4-27-19(12)9-14/h1-10,27H,(H2,28,29,30).
What are the key properties of 4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile?
4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile has a molecular weight of 443.82 g/mol, XLogP of 6.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-5-(trifluoromethoxy)anilino]-6-(1H-indol-6-ylamino)pyridine-2-carbonitrile is sourced from PubChem (CID 164538844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).