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

C21H21FN6O3S — CID 138105933

IUPACN-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)pyrrolo[2,3-b]pyridin-6-amine
SMILESCc1cc(-n2cc(S(=O)(=O)C3COC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIInChI=1S/C21H21FN6O3S/c1-12-7-20(27-26-12)28-9-18(32(29,30)15-10-31-11-15)16-4-6-19(25-21(16)28)24-13(2)17-5-3-14(22)8-23-17/h3-9,13,15H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t13-/m0/s1
InChIKeyNNWRFTLSEJKLQI-ZDUSSCGKSA-N
MW456.50 g/mol
LogP2.94
Rot. Bonds6

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

N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 138105933) has the molecular formula C21H21FN6O3S and a molecular weight of 456.50 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)pyrrolo[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-(oxetan-3-ylsulfonyl)pyrrolo[2,3-b]pyridin-6-amine
PubChem CID138105933
Molecular FormulaC21H21FN6O3S
Molecular Weight456.50 g/mol
Exact Mass456.14
IUPAC NameN-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)pyrrolo[2,3-b]pyridin-6-amine
SMILESCc1cc(-n2cc(S(=O)(=O)C3COC3)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIInChI=1S/C21H21FN6O3S/c1-12-7-20(27-26-12)28-9-18(32(29,30)15-10-31-11-15)16-4-6-19(25-21(16)28)24-13(2)17-5-3-14(22)8-23-17/h3-9,13,15H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t13-/m0/s1
InChIKeyNNWRFTLSEJKLQI-ZDUSSCGKSA-N
XLogP2.94
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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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-(oxetan-3-ylsulfonyl)pyrrolo[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-(oxetan-3-ylsulfonyl)pyrrolo[2,3-b]pyridin-6-amine (CID 138105933) is N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)pyrrolo[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-(oxetan-3-ylsulfonyl)pyrrolo[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-(oxetan-3-ylsulfonyl)pyrrolo[2,3-b]pyridin-6-amine is Cc1cc(-n2cc(S(=O)(=O)C3COC3)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-(oxetan-3-ylsulfonyl)pyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is NNWRFTLSEJKLQI-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21FN6O3S/c1-12-7-20(27-26-12)28-9-18(32(29,30)15-10-31-11-15)16-4-6-19(25-21(16)28)24-13(2)17-5-3-14(22)8-23-17/h3-9,13,15H,10-11H2,1-2H3,(H,24,25)(H,26,27)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)pyrrolo[2,3-b]pyridin-6-amine?
N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-(oxetan-3-ylsulfonyl)pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 456.50 g/mol, XLogP of 2.94, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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-(oxetan-3-ylsulfonyl)pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 138105933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).