(3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine

C53H74N10O4S — CID 157320367

About (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine

(3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (PubChem CID 157320367) has the molecular formula C53H74N10O4S and a molecular weight of 947.31 g/mol. Its IUPAC name is (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.

Molecular Properties

• Compound Name: (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
• PubChem CID: 157320367
• Molecular Formula: C53H74N10O4S
• Molecular Weight: 947.31 g/mol
• Exact Mass: 946.56
• IUPAC Name: (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine
• SMILES: C.C.C.C[C@H]1COCCN1C1CCC(c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)CC1.C[C@H]1COCCN1C1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)CC1
• InChI: InChI=1S/C28H33N5O3S.C22H29N5O.3CH4/c1-20-19-36-13-12-32(20)24-10-8-21(9-11-24)22-14-26-27(23-16-30-31(2)17-23)18-33(28(26)29-15-22)37(34,35)25-6-4-3-5-7-25;1-15-14-28-8-7-27(15)19-5-3-16(4-6-19)17-9-20-21(12-24-22(20)23-10-17)18-11-25-26(2)13-18;;;/h3-7,14-18,20-21,24H,8-13,19H2,1-2H3;9-13,15-16,19H,3-8,14H2,1-2H3,(H,23,24);3*1H4/t20-,21?,24?;15-,16?,19?;;;/m00.../s1
• InChIKey: BEBZMWIEYZKMMD-LJEMBCGJSA-N
• XLogP: 10.04
• TPSA: 141.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.31
LogP ≤ 5	10.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?

The IUPAC name of (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine (CID 157320367) is (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine.

What is the SMILES notation for (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?

The canonical SMILES for (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is C.C.C.C[C@H]1COCCN1C1CCC(c2cnc3[nH]cc(-c4cnn(C)c4)c3c2)CC1.C[C@H]1COCCN1C1CCC(c2cnc3c(c2)c(-c2cnn(C)c2)cn3S(=O)(=O)c2ccccc2)CC1.

What is the InChIKey of (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?

The InChIKey is BEBZMWIEYZKMMD-LJEMBCGJSA-N. The full InChI is InChI=1S/C28H33N5O3S.C22H29N5O.3CH4/c1-20-19-36-13-12-32(20)24-10-8-21(9-11-24)22-14-26-27(23-16-30-31(2)17-23)18-33(28(26)29-15-22)37(34,35)25-6-4-3-5-7-25;1-15-14-28-8-7-27(15)19-5-3-16(4-6-19)17-9-20-21(12-24-22(20)23-10-17)18-11-25-26(2)13-18;;;/h3-7,14-18,20-21,24H,8-13,19H2,1-2H3;9-13,15-16,19H,3-8,14H2,1-2H3,(H,23,24);3*1H4/t20-,21?,24?;15-,16?,19?;;;/m00.../s1.

What are the key properties of (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine?

(3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine has a molecular weight of 947.31 g/mol, XLogP of 10.04, 8 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4-[4-[1-(benzenesulfonyl)-3-(1-methylpyrazol-4-yl)pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]-3-methylmorpholine;methane;(3S)-3-methyl-4-[4-[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclohexyl]morpholine is sourced from PubChem (CID 157320367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).