5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine

C22H29N5O3S — CID 90292770

IUPAC5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine
SMILESCS(=O)(=O)c1cc(-c2cc(C3[C@H]4CN(C5COC5)C[C@@H]34)n(C3CCCC3)n2)cnc1N
InChIInChI=1S/C22H29N5O3S/c1-31(28,29)20-6-13(8-24-22(20)23)18-7-19(27(25-18)14-4-2-3-5-14)21-16-9-26(10-17(16)21)15-11-30-12-15/h6-8,14-17,21H,2-5,9-12H2,1H3,(H2,23,24)/t16-,17+,21?
InChIKeyCLAXKGPZLAWOPE-QRTHJKPMSA-N
MW443.57 g/mol
LogP2.09
Rot. Bonds5

About 5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine

5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine (PubChem CID 90292770) has the molecular formula C22H29N5O3S and a molecular weight of 443.57 g/mol. Its IUPAC name is 5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine.

Molecular Properties

Compound Name5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine
PubChem CID90292770
Molecular FormulaC22H29N5O3S
Molecular Weight443.57 g/mol
Exact Mass443.20
IUPAC Name5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine
SMILESCS(=O)(=O)c1cc(-c2cc(C3[C@H]4CN(C5COC5)C[C@@H]34)n(C3CCCC3)n2)cnc1N
InChIInChI=1S/C22H29N5O3S/c1-31(28,29)20-6-13(8-24-22(20)23)18-7-19(27(25-18)14-4-2-3-5-14)21-16-9-26(10-17(16)21)15-11-30-12-15/h6-8,14-17,21H,2-5,9-12H2,1H3,(H2,23,24)/t16-,17+,21?
InChIKeyCLAXKGPZLAWOPE-QRTHJKPMSA-N
XLogP2.09
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine?
The IUPAC name of 5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine (CID 90292770) is 5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine.
What is the SMILES notation for 5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine?
The canonical SMILES for 5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine is CS(=O)(=O)c1cc(-c2cc(C3[C@H]4CN(C5COC5)C[C@@H]34)n(C3CCCC3)n2)cnc1N.
What is the InChIKey of 5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine?
The InChIKey is CLAXKGPZLAWOPE-QRTHJKPMSA-N. The full InChI is InChI=1S/C22H29N5O3S/c1-31(28,29)20-6-13(8-24-22(20)23)18-7-19(27(25-18)14-4-2-3-5-14)21-16-9-26(10-17(16)21)15-11-30-12-15/h6-8,14-17,21H,2-5,9-12H2,1H3,(H2,23,24)/t16-,17+,21?.
What are the key properties of 5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine?
5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine has a molecular weight of 443.57 g/mol, XLogP of 2.09, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-cyclopentyl-5-[(1R,5S)-3-(oxetan-3-yl)-3-azabicyclo[3.1.0]hexan-6-yl]pyrazol-3-yl]-3-methylsulfonylpyridin-2-amine is sourced from PubChem (CID 90292770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).