3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine

C24H29N5O3S — CID 155426028

IUPAC3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine
SMILESCS(=O)(=O)n1cc(-c2cc(-c3ccc(C4CCOCC4)c([C@@H]4CCCN4)c3)cnc2N)cn1
InChIInChI=1S/C24H29N5O3S/c1-33(30,31)29-15-19(14-28-29)21-12-18(13-27-24(21)25)17-4-5-20(16-6-9-32-10-7-16)22(11-17)23-3-2-8-26-23/h4-5,11-16,23,26H,2-3,6-10H2,1H3,(H2,25,27)/t23-/m0/s1
InChIKeyZGVTZUUQNCRIMX-QHCPKHFHSA-N
MW467.60 g/mol
LogP3.32
Rot. Bonds5

About 3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine

3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine (PubChem CID 155426028) has the molecular formula C24H29N5O3S and a molecular weight of 467.60 g/mol. Its IUPAC name is 3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine.

Molecular Properties

Compound Name3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine
PubChem CID155426028
Molecular FormulaC24H29N5O3S
Molecular Weight467.60 g/mol
Exact Mass467.20
IUPAC Name3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine
SMILESCS(=O)(=O)n1cc(-c2cc(-c3ccc(C4CCOCC4)c([C@@H]4CCCN4)c3)cnc2N)cn1
InChIInChI=1S/C24H29N5O3S/c1-33(30,31)29-15-19(14-28-29)21-12-18(13-27-24(21)25)17-4-5-20(16-6-9-32-10-7-16)22(11-17)23-3-2-8-26-23/h4-5,11-16,23,26H,2-3,6-10H2,1H3,(H2,25,27)/t23-/m0/s1
InChIKeyZGVTZUUQNCRIMX-QHCPKHFHSA-N
XLogP3.32
TPSA112.13 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.60
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine?
The IUPAC name of 3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine (CID 155426028) is 3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine.
What is the SMILES notation for 3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine?
The canonical SMILES for 3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine is CS(=O)(=O)n1cc(-c2cc(-c3ccc(C4CCOCC4)c([C@@H]4CCCN4)c3)cnc2N)cn1.
What is the InChIKey of 3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine?
The InChIKey is ZGVTZUUQNCRIMX-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H29N5O3S/c1-33(30,31)29-15-19(14-28-29)21-12-18(13-27-24(21)25)17-4-5-20(16-6-9-32-10-7-16)22(11-17)23-3-2-8-26-23/h4-5,11-16,23,26H,2-3,6-10H2,1H3,(H2,25,27)/t23-/m0/s1.
What are the key properties of 3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine?
3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine has a molecular weight of 467.60 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylsulfonylpyrazol-4-yl)-5-[4-(oxan-4-yl)-3-[(2S)-pyrrolidin-2-yl]phenyl]pyridin-2-amine is sourced from PubChem (CID 155426028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).