1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile

C27H28FN5O — CID 59030419

IUPAC1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile
SMILESCc1cc(N(C)c2ccc(-c3c(C#N)c4ccc(OCCF)cc4n3C3CCC3)cc2)n(C)n1
InChIInChI=1S/C27H28FN5O/c1-18-15-26(32(3)30-18)31(2)20-9-7-19(8-10-20)27-24(17-29)23-12-11-22(34-14-13-28)16-25(23)33(27)21-5-4-6-21/h7-12,15-16,21H,4-6,13-14H2,1-3H3
InChIKeyMVIVRPHOANPYID-UHFFFAOYSA-N
MW457.55 g/mol
LogP6.06
Rot. Bonds7

About 1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile

1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile (PubChem CID 59030419) has the molecular formula C27H28FN5O and a molecular weight of 457.55 g/mol. Its IUPAC name is 1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile.

Molecular Properties

Compound Name1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile
PubChem CID59030419
Molecular FormulaC27H28FN5O
Molecular Weight457.55 g/mol
Exact Mass457.23
IUPAC Name1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile
SMILESCc1cc(N(C)c2ccc(-c3c(C#N)c4ccc(OCCF)cc4n3C3CCC3)cc2)n(C)n1
InChIInChI=1S/C27H28FN5O/c1-18-15-26(32(3)30-18)31(2)20-9-7-19(8-10-20)27-24(17-29)23-12-11-22(34-14-13-28)16-25(23)33(27)21-5-4-6-21/h7-12,15-16,21H,4-6,13-14H2,1-3H3
InChIKeyMVIVRPHOANPYID-UHFFFAOYSA-N
XLogP6.06
TPSA59.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.55
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile?
The IUPAC name of 1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile (CID 59030419) is 1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile.
What is the SMILES notation for 1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile?
The canonical SMILES for 1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile is Cc1cc(N(C)c2ccc(-c3c(C#N)c4ccc(OCCF)cc4n3C3CCC3)cc2)n(C)n1.
What is the InChIKey of 1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile?
The InChIKey is MVIVRPHOANPYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O/c1-18-15-26(32(3)30-18)31(2)20-9-7-19(8-10-20)27-24(17-29)23-12-11-22(34-14-13-28)16-25(23)33(27)21-5-4-6-21/h7-12,15-16,21H,4-6,13-14H2,1-3H3.
What are the key properties of 1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile?
1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile has a molecular weight of 457.55 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-2-[4-[(2,5-dimethylpyrazol-3-yl)-methylamino]phenyl]-6-(2-fluoroethoxy)indole-3-carbonitrile is sourced from PubChem (CID 59030419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).