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

C21H23FN6O2S — CID 155511395

IUPACN-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-propan-2-ylsulfonylpyrrolo[2,3-b]pyridin-6-amine
SMILESCc1cc(-n2cc(S(=O)(=O)C(C)C)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIInChI=1S/C21H23FN6O2S/c1-12(2)31(29,30)18-11-28(20-9-13(3)26-27-20)21-16(18)6-8-19(25-21)24-14(4)17-7-5-15(22)10-23-17/h5-12,14H,1-4H3,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKeyAVPFSEBOPFCRPI-AWEZNQCLSA-N
MW442.52 g/mol
LogP3.95
Rot. Bonds6

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

N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-propan-2-ylsulfonylpyrrolo[2,3-b]pyridin-6-amine (PubChem CID 155511395) has the molecular formula C21H23FN6O2S and a molecular weight of 442.52 g/mol. Its IUPAC name is N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-propan-2-ylsulfonylpyrrolo[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-propan-2-ylsulfonylpyrrolo[2,3-b]pyridin-6-amine
PubChem CID155511395
Molecular FormulaC21H23FN6O2S
Molecular Weight442.52 g/mol
Exact Mass442.16
IUPAC NameN-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-propan-2-ylsulfonylpyrrolo[2,3-b]pyridin-6-amine
SMILESCc1cc(-n2cc(S(=O)(=O)C(C)C)c3ccc(N[C@@H](C)c4ccc(F)cn4)nc32)n[nH]1
InChIInChI=1S/C21H23FN6O2S/c1-12(2)31(29,30)18-11-28(20-9-13(3)26-27-20)21-16(18)6-8-19(25-21)24-14(4)17-7-5-15(22)10-23-17/h5-12,14H,1-4H3,(H,24,25)(H,26,27)/t14-/m0/s1
InChIKeyAVPFSEBOPFCRPI-AWEZNQCLSA-N
XLogP3.95
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-propan-2-ylsulfonylpyrrolo[2,3-b]pyridin-6-amine with MolForge

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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-propan-2-ylsulfonylpyrrolo[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-propan-2-ylsulfonylpyrrolo[2,3-b]pyridin-6-amine (CID 155511395) is N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-propan-2-ylsulfonylpyrrolo[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-propan-2-ylsulfonylpyrrolo[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-propan-2-ylsulfonylpyrrolo[2,3-b]pyridin-6-amine is Cc1cc(-n2cc(S(=O)(=O)C(C)C)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-propan-2-ylsulfonylpyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is AVPFSEBOPFCRPI-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H23FN6O2S/c1-12(2)31(29,30)18-11-28(20-9-13(3)26-27-20)21-16(18)6-8-19(25-21)24-14(4)17-7-5-15(22)10-23-17/h5-12,14H,1-4H3,(H,24,25)(H,26,27)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-propan-2-ylsulfonylpyrrolo[2,3-b]pyridin-6-amine?
N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-propan-2-ylsulfonylpyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 442.52 g/mol, XLogP of 3.95, 6 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-propan-2-ylsulfonylpyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 155511395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).