[(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone

C22H20FN5O2 — CID 178095297

IUPAC[(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCn1cc(C(=O)N2CCOC[C@@H]2c2ccccc2F)c2ccc(-c3cn[nH]c3)nc21
InChIInChI=1S/C22H20FN5O2/c1-27-12-17(15-6-7-19(26-21(15)27)14-10-24-25-11-14)22(29)28-8-9-30-13-20(28)16-4-2-3-5-18(16)23/h2-7,10-12,20H,8-9,13H2,1H3,(H,24,25)/t20-/m1/s1
InChIKeyNZRYXCSTZKIHNA-HXUWFJFHSA-N
MW405.43 g/mol
LogP3.32
Rot. Bonds3

About [(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone

[(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone (PubChem CID 178095297) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is [(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone.

Molecular Properties

Compound Name[(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone
PubChem CID178095297
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name[(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone
SMILESCn1cc(C(=O)N2CCOC[C@@H]2c2ccccc2F)c2ccc(-c3cn[nH]c3)nc21
InChIInChI=1S/C22H20FN5O2/c1-27-12-17(15-6-7-19(26-21(15)27)14-10-24-25-11-14)22(29)28-8-9-30-13-20(28)16-4-2-3-5-18(16)23/h2-7,10-12,20H,8-9,13H2,1H3,(H,24,25)/t20-/m1/s1
InChIKeyNZRYXCSTZKIHNA-HXUWFJFHSA-N
XLogP3.32
TPSA76.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[3-(3-methoxyphenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178094970
[3-(3-chlorophenyl)morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178095431
[(3S)-3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]methanone
CID 178094971
[(3S)-3-(3-chlorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 178095065
[(3S)-3-phenylmorpholin-4-yl]-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone
CID 178095206
[2-(2-fluorophenyl)pyrrolidin-1-yl]-[6-(1H-pyrazol-4-yl)-1H-indol-3-yl]methanone
CID 178095115
(1-methylindol-3-yl)-[3-(2-methyl-1,3-thiazol-4-yl)morpholin-4-yl]methanone
CID 131653318
[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone
CID 178095247
[6-[(E,3E)-1-amino-3-iodophosphanyliminoprop-1-en-2-yl]-1-methylpyrrolo[2,3-b]pyridin-3-yl]-[3-[3-(difluoromethoxy)phenyl]morpholin-4-yl]methanone;ethane
CID 178095246
N-[(3-methoxyphenyl)methyl]-1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 57395101
(2,3-difluorophenyl)-[(3S)-3-(1,3,5-trimethylpyrazol-4-yl)morpholin-4-yl]methanone
CID 97332849
[(3S)-3-(2-fluorophenyl)pyrrolidin-1-yl]-[2-(1H-pyrazol-4-yl)quinolin-4-yl]methanone
CID 31005506

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone?
The IUPAC name of [(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone (CID 178095297) is [(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone.
What is the SMILES notation for [(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone?
The canonical SMILES for [(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone is Cn1cc(C(=O)N2CCOC[C@@H]2c2ccccc2F)c2ccc(-c3cn[nH]c3)nc21.
What is the InChIKey of [(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone?
The InChIKey is NZRYXCSTZKIHNA-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-27-12-17(15-6-7-19(26-21(15)27)14-10-24-25-11-14)22(29)28-8-9-30-13-20(28)16-4-2-3-5-18(16)23/h2-7,10-12,20H,8-9,13H2,1H3,(H,24,25)/t20-/m1/s1.
What are the key properties of [(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone?
[(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone has a molecular weight of 405.43 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-(2-fluorophenyl)morpholin-4-yl]-[1-methyl-6-(1H-pyrazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]methanone is sourced from PubChem (CID 178095297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).