(Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine

C21H24FN3O2S — CID 130335650

IUPAC(Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1ccc2c(n1)c(Cc1ccc(S(C)(=O)=O)cc1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C21H24FN3O2S/c1-14-4-9-20-21(24-14)19(15(2)25(20)13-17(22)10-11-23)12-16-5-7-18(8-6-16)28(3,26)27/h4-10H,11-13,23H2,1-3H3/b17-10-
InChIKeyRNSIYLQIYZOPAG-YVLHZVERSA-N
MW401.51 g/mol
LogP3.46
Rot. Bonds6

About (Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine

(Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine (PubChem CID 130335650) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is (Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
PubChem CID130335650
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC Name(Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1ccc2c(n1)c(Cc1ccc(S(C)(=O)=O)cc1)c(C)n2C/C(F)=C/CN
InChIInChI=1S/C21H24FN3O2S/c1-14-4-9-20-21(24-14)19(15(2)25(20)13-17(22)10-11-23)12-16-5-7-18(8-6-16)28(3,26)27/h4-10H,11-13,23H2,1-3H3/b17-10-
InChIKeyRNSIYLQIYZOPAG-YVLHZVERSA-N
XLogP3.46
TPSA77.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The IUPAC name of (Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine (CID 130335650) is (Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The canonical SMILES for (Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine is Cc1ccc2c(n1)c(Cc1ccc(S(C)(=O)=O)cc1)c(C)n2C/C(F)=C/CN.
What is the InChIKey of (Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The InChIKey is RNSIYLQIYZOPAG-YVLHZVERSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c1-14-4-9-20-21(24-14)19(15(2)25(20)13-17(22)10-11-23)12-16-5-7-18(8-6-16)28(3,26)27/h4-10H,11-13,23H2,1-3H3/b17-10-.
What are the key properties of (Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
(Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine has a molecular weight of 401.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-[2,5-dimethyl-3-[(4-methylsulfonylphenyl)methyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 130335650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).