N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine

C24H30F2N4O2S — CID 159281697

IUPACN-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine
SMILESCc1nc(S(=O)(=O)CC2=CCC=N2)c(F)cc1NCc1c(F)cccc1CN(C)C(C)(C)C
InChIInChI=1S/C24H30F2N4O2S/c1-16-22(12-21(26)23(29-16)33(31,32)15-18-9-7-11-27-18)28-13-19-17(8-6-10-20(19)25)14-30(5)24(2,3)4/h6,8-12,28H,7,13-15H2,1-5H3
InChIKeyKYZMJWGKAXMWSH-UHFFFAOYSA-N
MW476.59 g/mol
LogP4.64
Rot. Bonds8

About N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine

N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine (PubChem CID 159281697) has the molecular formula C24H30F2N4O2S and a molecular weight of 476.59 g/mol. Its IUPAC name is N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine.

Molecular Properties

Compound NameN-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine
PubChem CID159281697
Molecular FormulaC24H30F2N4O2S
Molecular Weight476.59 g/mol
Exact Mass476.21
IUPAC NameN-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine
SMILESCc1nc(S(=O)(=O)CC2=CCC=N2)c(F)cc1NCc1c(F)cccc1CN(C)C(C)(C)C
InChIInChI=1S/C24H30F2N4O2S/c1-16-22(12-21(26)23(29-16)33(31,32)15-18-9-7-11-27-18)28-13-19-17(8-6-10-20(19)25)14-30(5)24(2,3)4/h6,8-12,28H,7,13-15H2,1-5H3
InChIKeyKYZMJWGKAXMWSH-UHFFFAOYSA-N
XLogP4.64
TPSA74.66 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.59
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine?
The IUPAC name of N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine (CID 159281697) is N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine.
What is the SMILES notation for N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine?
The canonical SMILES for N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine is Cc1nc(S(=O)(=O)CC2=CCC=N2)c(F)cc1NCc1c(F)cccc1CN(C)C(C)(C)C.
What is the InChIKey of N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine?
The InChIKey is KYZMJWGKAXMWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2N4O2S/c1-16-22(12-21(26)23(29-16)33(31,32)15-18-9-7-11-27-18)28-13-19-17(8-6-10-20(19)25)14-30(5)24(2,3)4/h6,8-12,28H,7,13-15H2,1-5H3.
What are the key properties of N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine?
N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine has a molecular weight of 476.59 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[[tert-butyl(methyl)amino]methyl]-6-fluorophenyl]methyl]-5-fluoro-2-methyl-6-(3H-pyrrol-5-ylmethylsulfonyl)pyridin-3-amine is sourced from PubChem (CID 159281697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).