[(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone

C23H25N5O3 — CID 178095424

IUPAC[(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
SMILESCOC1=CC=CC(C)([C@@H]2COCCN2C(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)C1
InChIInChI=1S/C23H25N5O3/c1-23(7-3-4-17(11-23)30-2)20-14-31-9-8-28(20)22(29)19-10-15-5-6-18(26-21(15)27-19)16-12-24-25-13-16/h3-7,10,12-13,20H,8-9,11,14H2,1-2H3,(H,24,25)(H,26,27)/t20-,23?/m0/s1
InChIKeyFDMWBGNYIHSFLW-AJZOCDQUSA-N
MW419.49 g/mol
LogP3.29
Rot. Bonds4

About [(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone

[(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone (PubChem CID 178095424) has the molecular formula C23H25N5O3 and a molecular weight of 419.49 g/mol. Its IUPAC name is [(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
PubChem CID178095424
Molecular FormulaC23H25N5O3
Molecular Weight419.49 g/mol
Exact Mass419.20
IUPAC Name[(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
SMILESCOC1=CC=CC(C)([C@@H]2COCCN2C(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)C1
InChIInChI=1S/C23H25N5O3/c1-23(7-3-4-17(11-23)30-2)20-14-31-9-8-28(20)22(29)19-10-15-5-6-18(26-21(15)27-19)16-12-24-25-13-16/h3-7,10,12-13,20H,8-9,11,14H2,1-2H3,(H,24,25)(H,26,27)/t20-,23?/m0/s1
InChIKeyFDMWBGNYIHSFLW-AJZOCDQUSA-N
XLogP3.29
TPSA96.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.49
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-2-(3-methoxyphenyl)pyrrolidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 178094996
chlorobenzene;morpholin-4-yl-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 178095343
(6-chloro-1H-pyrrolo[2,3-b]pyridin-2-yl)-[(3S)-3-(3-methoxyphenyl)morpholin-4-yl]methanone
CID 178094981
[3-(3-methoxyphenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178094970
[(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 178095065
[3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178095431
morpholin-4-yl-[6-(1H-pyrazol-4-yl)-1H-indol-2-yl]methanone
CID 178095122
[3-[(3-fluorophenyl)methoxy]azetidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 178095379
[(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178094971
N-ethyl-N-[(3-methoxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 67108151
N-cyclopropyl-N-[(3-hydroxyphenyl)methyl]-6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine-2-carboxamide
CID 67107128
[(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178095297

Frequently Asked Questions

What is the IUPAC name of [(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
The IUPAC name of [(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone (CID 178095424) is [(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone.
What is the SMILES notation for [(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
The canonical SMILES for [(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone is COC1=CC=CC(C)([C@@H]2COCCN2C(=O)c2cc3ccc(-c4cn[nH]c4)nc3[nH]2)C1.
What is the InChIKey of [(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
The InChIKey is FDMWBGNYIHSFLW-AJZOCDQUSA-N. The full InChI is InChI=1S/C23H25N5O3/c1-23(7-3-4-17(11-23)30-2)20-14-31-9-8-28(20)22(29)19-10-15-5-6-18(26-21(15)27-19)16-12-24-25-13-16/h3-7,10,12-13,20H,8-9,11,14H2,1-2H3,(H,24,25)(H,26,27)/t20-,23?/m0/s1.
What are the key properties of [(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone?
[(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone has a molecular weight of 419.49 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-(5-methoxy-1-methylcyclohexa-2,4-dien-1-yl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone is sourced from PubChem (CID 178095424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).