cyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone

C20H27N5O — CID 125017164

IUPACcyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCC(C)Nc1cc(-c2cn[nH]c2[C@H]2CCN(C(=O)C3CCC3)C2)ccn1
InChIInChI=1S/C20H27N5O/c1-13(2)23-18-10-15(6-8-21-18)17-11-22-24-19(17)16-7-9-25(12-16)20(26)14-4-3-5-14/h6,8,10-11,13-14,16H,3-5,7,9,12H2,1-2H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyXFNGYSYOAGPJAV-INIZCTEOSA-N
MW353.47 g/mol
LogP3.41
Rot. Bonds5

About cyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone

cyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone (PubChem CID 125017164) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is cyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Namecyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
PubChem CID125017164
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Namecyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone
SMILESCC(C)Nc1cc(-c2cn[nH]c2[C@H]2CCN(C(=O)C3CCC3)C2)ccn1
InChIInChI=1S/C20H27N5O/c1-13(2)23-18-10-15(6-8-21-18)17-11-22-24-19(17)16-7-9-25(12-16)20(26)14-4-3-5-14/h6,8,10-11,13-14,16H,3-5,7,9,12H2,1-2H3,(H,21,23)(H,22,24)/t16-/m0/s1
InChIKeyXFNGYSYOAGPJAV-INIZCTEOSA-N
XLogP3.41
TPSA73.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of cyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone?
The IUPAC name of cyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone (CID 125017164) is cyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone.
What is the SMILES notation for cyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone?
The canonical SMILES for cyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone is CC(C)Nc1cc(-c2cn[nH]c2[C@H]2CCN(C(=O)C3CCC3)C2)ccn1.
What is the InChIKey of cyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone?
The InChIKey is XFNGYSYOAGPJAV-INIZCTEOSA-N. The full InChI is InChI=1S/C20H27N5O/c1-13(2)23-18-10-15(6-8-21-18)17-11-22-24-19(17)16-7-9-25(12-16)20(26)14-4-3-5-14/h6,8,10-11,13-14,16H,3-5,7,9,12H2,1-2H3,(H,21,23)(H,22,24)/t16-/m0/s1.
What are the key properties of cyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone?
cyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone has a molecular weight of 353.47 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutyl-[(3S)-3-[4-[2-(propan-2-ylamino)-4-pyridinyl]-1H-pyrazol-5-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 125017164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).