[(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone

C25H23F2N5O2 — CID 135499914

IUPAC[(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@@H]2C[C@H]2c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1
InChIInChI=1S/C25H23F2N5O2/c1-31-5-7-32(8-6-31)25(33)18-10-16(18)14-9-17-19(12-29-24(17)28-11-14)23-20(13-30-34-23)15-3-2-4-21(26)22(15)27/h2-4,9,11-13,16,18H,5-8,10H2,1H3,(H,28,29)/t16-,18+/m0/s1
InChIKeyJQTGRELFFDJGLF-FUHWJXTLSA-N
MW463.49 g/mol
LogP4.04
Rot. Bonds4

About [(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone

[(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 135499914) has the molecular formula C25H23F2N5O2 and a molecular weight of 463.49 g/mol. Its IUPAC name is [(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
PubChem CID135499914
Molecular FormulaC25H23F2N5O2
Molecular Weight463.49 g/mol
Exact Mass463.18
IUPAC Name[(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone
SMILESCN1CCN(C(=O)[C@@H]2C[C@H]2c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1
InChIInChI=1S/C25H23F2N5O2/c1-31-5-7-32(8-6-31)25(33)18-10-16(18)14-9-17-19(12-29-24(17)28-11-14)23-20(13-30-34-23)15-3-2-4-21(26)22(15)27/h2-4,9,11-13,16,18H,5-8,10H2,1H3,(H,28,29)/t16-,18+/m0/s1
InChIKeyJQTGRELFFDJGLF-FUHWJXTLSA-N
XLogP4.04
TPSA78.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.49
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone with MolForge

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Related Compounds

3-[4-(2,3-Difluorophenyl)-1,2-Oxazol-5-Yl]-5-(Pyridin-4-Yl)-1h-Pyrrolo[2,3-B]pyridine
CID 135566739
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-N-[(3S)-piperidin-3-yl]-5-(trifluoromethyl)pyrimidin-2-amine;hydrochloride
CID 166632650
3-methyl-N-[1-(5-methyl-1,2-oxazol-3-yl)ethyl]-4-[6-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-1H-pyrrole-2-carboxamide
CID 164615818
7-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-[(4-fluorophenyl)methyl]pyrrolo[2,3-b]pyridin-1-yl]-N-hydroxyheptanamide
CID 168275989
4-[2-(4-fluorophenyl)-3-(3-pyridylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267503
4-[3-[methoxy-[6-(trifluoromethyl)-3-pyridyl]methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 86267508
4-[3-[(4,4-difluorocyclohexyl)-methoxy-methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90426108
4-[3-[(4,4-difluorocyclohexyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90426265
4-[3-[cyclopropyl-(4-fluorophenyl)methyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 90449059
4-[3-[(4,4-difluorocyclohexyl)-methoxy-methyl]-2-ethyl-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628203
1-[4-[[5-(3,5-Dimethylisoxazol-4-yl)-1-methyl-pyrrolo[2,3-b]pyridin-3-yl]methyl]-1-piperidyl]-2,2,2-trifluoro-ethanone
CID 117628223
4-[3-[1-(4,4-Difluorocyclohexyl)propyl]-1-methyl-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-isoxazole
CID 117628258

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone?
The IUPAC name of [(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone (CID 135499914) is [(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone.
What is the SMILES notation for [(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone?
The canonical SMILES for [(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)[C@@H]2C[C@H]2c2cnc3[nH]cc(-c4oncc4-c4cccc(F)c4F)c3c2)CC1.
What is the InChIKey of [(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone?
The InChIKey is JQTGRELFFDJGLF-FUHWJXTLSA-N. The full InChI is InChI=1S/C25H23F2N5O2/c1-31-5-7-32(8-6-31)25(33)18-10-16(18)14-9-17-19(12-29-24(17)28-11-14)23-20(13-30-34-23)15-3-2-4-21(26)22(15)27/h2-4,9,11-13,16,18H,5-8,10H2,1H3,(H,28,29)/t16-,18+/m0/s1.
What are the key properties of [(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone?
[(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 463.49 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R)-2-[3-[4-(2,3-difluorophenyl)-1,2-oxazol-5-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]cyclopropyl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 135499914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).