(3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine

C29H30N6O3S — CID 155654944

IUPAC(3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cc(-c5c(C)n[nH]c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1
InChIInChI=1S/C29H30N6O3S/c1-18-5-7-23(8-6-18)39(36,37)35-12-10-25-24(9-11-30-29(25)35)26-15-22(28-20(3)32-33-21(28)4)16-27(31-26)34-13-14-38-17-19(34)2/h5-12,15-16,19H,13-14,17H2,1-4H3,(H,32,33)/t19-/m1/s1
InChIKeyGRXIEGSDRGJDRO-LJQANCHMSA-N
MW542.67 g/mol
LogP4.88
Rot. Bonds5

About (3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine

(3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine (PubChem CID 155654944) has the molecular formula C29H30N6O3S and a molecular weight of 542.67 g/mol. Its IUPAC name is (3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine.

Molecular Properties

Compound Name(3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine
PubChem CID155654944
Molecular FormulaC29H30N6O3S
Molecular Weight542.67 g/mol
Exact Mass542.21
IUPAC Name(3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine
SMILESCc1ccc(S(=O)(=O)n2ccc3c(-c4cc(-c5c(C)n[nH]c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1
InChIInChI=1S/C29H30N6O3S/c1-18-5-7-23(8-6-18)39(36,37)35-12-10-25-24(9-11-30-29(25)35)26-15-22(28-20(3)32-33-21(28)4)16-27(31-26)34-13-14-38-17-19(34)2/h5-12,15-16,19H,13-14,17H2,1-4H3,(H,32,33)/t19-/m1/s1
InChIKeyGRXIEGSDRGJDRO-LJQANCHMSA-N
XLogP4.88
TPSA106.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine with MolForge

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Related Compounds

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CID 86306050
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CID 118720612
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N-{1-[2-(1H-Indazol-4-yl)-4-morpholin-4-yl-thieno[3,2-d]pyrimidin-6-ylmethyl]-piperidin-4-yl}-N-methyl-methanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine?
The IUPAC name of (3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine (CID 155654944) is (3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine.
What is the SMILES notation for (3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine?
The canonical SMILES for (3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine is Cc1ccc(S(=O)(=O)n2ccc3c(-c4cc(-c5c(C)n[nH]c5C)cc(N5CCOC[C@H]5C)n4)ccnc32)cc1.
What is the InChIKey of (3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine?
The InChIKey is GRXIEGSDRGJDRO-LJQANCHMSA-N. The full InChI is InChI=1S/C29H30N6O3S/c1-18-5-7-23(8-6-18)39(36,37)35-12-10-25-24(9-11-30-29(25)35)26-15-22(28-20(3)32-33-21(28)4)16-27(31-26)34-13-14-38-17-19(34)2/h5-12,15-16,19H,13-14,17H2,1-4H3,(H,32,33)/t19-/m1/s1.
What are the key properties of (3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine?
(3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine has a molecular weight of 542.67 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[4-(3,5-dimethyl-1H-pyrazol-4-yl)-6-[1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]-2-pyridinyl]-3-methylmorpholine is sourced from PubChem (CID 155654944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).