N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine

C19H19FN6O2S — CID 155547977

IUPACN-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine
SMILESCc1cc(-n2cc(S(C)(=O)=O)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIInChI=1S/C19H19FN6O2S/c1-11-8-18(25-24-11)26-10-16(29(3,27)28)14-5-7-17(23-19(14)26)22-12(2)15-6-4-13(20)9-21-15/h4-10,12H,1-3H3,(H,22,23)(H,24,25)/t12-/m0/s1
InChIKeyZFESQIANWCIUCE-LBPRGKRZSA-N
MW414.47 g/mol
LogP3.17
Rot. Bonds5

About N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine

N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine (PubChem CID 155547977) has the molecular formula C19H19FN6O2S and a molecular weight of 414.47 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound NameN-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine
PubChem CID155547977
Molecular FormulaC19H19FN6O2S
Molecular Weight414.47 g/mol
Exact Mass414.13
IUPAC NameN-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine
SMILESCc1cc(-n2cc(S(C)(=O)=O)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIInChI=1S/C19H19FN6O2S/c1-11-8-18(25-24-11)26-10-16(29(3,27)28)14-5-7-17(23-19(14)26)22-12(2)15-6-4-13(20)9-21-15/h4-10,12H,1-3H3,(H,22,23)(H,24,25)/t12-/m0/s1
InChIKeyZFESQIANWCIUCE-LBPRGKRZSA-N
XLogP3.17
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine?
The IUPAC name of N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine (CID 155547977) is N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine?
The canonical SMILES for N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine is Cc1cc(-n2cc(S(C)(=O)=O)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1.
What is the InChIKey of N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is ZFESQIANWCIUCE-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H19FN6O2S/c1-11-8-18(25-24-11)26-10-16(29(3,27)28)14-5-7-17(23-19(14)26)22-12(2)15-6-4-13(20)9-21-15/h4-10,12H,1-3H3,(H,22,23)(H,24,25)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine?
N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 414.47 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-methylsulfonylpyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 155547977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).