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

C22H25ClFN3O2S — CID 130335709

IUPAC(Z)-N-chloro-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1ccc2c(n1)c(CCc1ccc(S(C)(=O)=O)cc1)c(C)n2C/C(F)=C/CNCl
InChIInChI=1S/C22H25ClFN3O2S/c1-15-4-11-21-22(26-15)20(16(2)27(21)14-18(24)12-13-25-23)10-7-17-5-8-19(9-6-17)30(3,28)29/h4-6,8-9,11-12,25H,7,10,13-14H2,1-3H3/b18-12-
InChIKeyMVCIAPXEGUKSOJ-PDGQHHTCSA-N
MW449.98 g/mol
LogP4.44
Rot. Bonds8

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

(Z)-N-chloro-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine (PubChem CID 130335709) has the molecular formula C22H25ClFN3O2S and a molecular weight of 449.98 g/mol. Its IUPAC name is (Z)-N-chloro-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine.

Molecular Properties

Compound Name(Z)-N-chloro-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
PubChem CID130335709
Molecular FormulaC22H25ClFN3O2S
Molecular Weight449.98 g/mol
Exact Mass449.13
IUPAC Name(Z)-N-chloro-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine
SMILESCc1ccc2c(n1)c(CCc1ccc(S(C)(=O)=O)cc1)c(C)n2C/C(F)=C/CNCl
InChIInChI=1S/C22H25ClFN3O2S/c1-15-4-11-21-22(26-15)20(16(2)27(21)14-18(24)12-13-25-23)10-7-17-5-8-19(9-6-17)30(3,28)29/h4-6,8-9,11-12,25H,7,10,13-14H2,1-3H3/b18-12-
InChIKeyMVCIAPXEGUKSOJ-PDGQHHTCSA-N
XLogP4.44
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.98
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-N-chloro-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The IUPAC name of (Z)-N-chloro-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine (CID 130335709) is (Z)-N-chloro-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine.
What is the SMILES notation for (Z)-N-chloro-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The canonical SMILES for (Z)-N-chloro-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine is Cc1ccc2c(n1)c(CCc1ccc(S(C)(=O)=O)cc1)c(C)n2C/C(F)=C/CNCl.
What is the InChIKey of (Z)-N-chloro-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
The InChIKey is MVCIAPXEGUKSOJ-PDGQHHTCSA-N. The full InChI is InChI=1S/C22H25ClFN3O2S/c1-15-4-11-21-22(26-15)20(16(2)27(21)14-18(24)12-13-25-23)10-7-17-5-8-19(9-6-17)30(3,28)29/h4-6,8-9,11-12,25H,7,10,13-14H2,1-3H3/b18-12-.
What are the key properties of (Z)-N-chloro-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine?
(Z)-N-chloro-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine has a molecular weight of 449.98 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-chloro-4-[2,5-dimethyl-3-[2-(4-methylsulfonylphenyl)ethyl]pyrrolo[3,2-b]pyridin-1-yl]-3-fluorobut-2-en-1-amine is sourced from PubChem (CID 130335709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).