(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine

C19H23N5O3S — CID 152712877

IUPAC(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine
SMILESC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2ccn(-c3ccn[nH]3)c2n1
InChIInChI=1S/C19H23N5O3S/c1-13-12-27-10-9-23(13)17-11-15(19(5-6-19)28(2,25)26)14-4-8-24(18(14)21-17)16-3-7-20-22-16/h3-4,7-8,11,13H,5-6,9-10,12H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyZTZBUSHDVKOLBK-CYBMUJFWSA-N
MW401.49 g/mol
LogP2.01
Rot. Bonds4

About (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine

(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine (PubChem CID 152712877) has the molecular formula C19H23N5O3S and a molecular weight of 401.49 g/mol. Its IUPAC name is (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine.

Molecular Properties

Compound Name(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine
PubChem CID152712877
Molecular FormulaC19H23N5O3S
Molecular Weight401.49 g/mol
Exact Mass401.15
IUPAC Name(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine
SMILESC[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2ccn(-c3ccn[nH]3)c2n1
InChIInChI=1S/C19H23N5O3S/c1-13-12-27-10-9-23(13)17-11-15(19(5-6-19)28(2,25)26)14-4-8-24(18(14)21-17)16-3-7-20-22-16/h3-4,7-8,11,13H,5-6,9-10,12H2,1-2H3,(H,20,22)/t13-/m1/s1
InChIKeyZTZBUSHDVKOLBK-CYBMUJFWSA-N
XLogP2.01
TPSA93.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine?
The IUPAC name of (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine (CID 152712877) is (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine.
What is the SMILES notation for (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine?
The canonical SMILES for (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine is C[C@@H]1COCCN1c1cc(C2(S(C)(=O)=O)CC2)c2ccn(-c3ccn[nH]3)c2n1.
What is the InChIKey of (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine?
The InChIKey is ZTZBUSHDVKOLBK-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H23N5O3S/c1-13-12-27-10-9-23(13)17-11-15(19(5-6-19)28(2,25)26)14-4-8-24(18(14)21-17)16-3-7-20-22-16/h3-4,7-8,11,13H,5-6,9-10,12H2,1-2H3,(H,20,22)/t13-/m1/s1.
What are the key properties of (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine?
(3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine has a molecular weight of 401.49 g/mol, XLogP of 2.01, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-methyl-4-[4-(1-methylsulfonylcyclopropyl)-1-(1H-pyrazol-5-yl)pyrrolo[2,3-b]pyridin-6-yl]morpholine is sourced from PubChem (CID 152712877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).