5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one

C32H30FN5O3 — CID 177374976

IUPAC5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3cc(COc4ccc5c(c4)CN(C)C5=O)ccc3F)n2)C[C@H]1C
InChIInChI=1S/C32H30FN5O3/c1-4-30(39)37-17-24(13-20(37)2)38-18-28(22-9-11-34-12-10-22)31(35-38)27-14-21(5-8-29(27)33)19-41-25-6-7-26-23(15-25)16-36(3)32(26)40/h4-12,14-15,18,20,24H,1,13,16-17,19H2,2-3H3/t20-,24+/m1/s1
InChIKeyMHGIEASBHWLOJE-YKSBVNFPSA-N
MW551.62 g/mol
LogP5.26
Rot. Bonds7

About 5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one

5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one (PubChem CID 177374976) has the molecular formula C32H30FN5O3 and a molecular weight of 551.62 g/mol. Its IUPAC name is 5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one.

Molecular Properties

Compound Name5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one
PubChem CID177374976
Molecular FormulaC32H30FN5O3
Molecular Weight551.62 g/mol
Exact Mass551.23
IUPAC Name5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one
SMILESC=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3cc(COc4ccc5c(c4)CN(C)C5=O)ccc3F)n2)C[C@H]1C
InChIInChI=1S/C32H30FN5O3/c1-4-30(39)37-17-24(13-20(37)2)38-18-28(22-9-11-34-12-10-22)31(35-38)27-14-21(5-8-29(27)33)19-41-25-6-7-26-23(15-25)16-36(3)32(26)40/h4-12,14-15,18,20,24H,1,13,16-17,19H2,2-3H3/t20-,24+/m1/s1
InChIKeyMHGIEASBHWLOJE-YKSBVNFPSA-N
XLogP5.26
TPSA80.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.62
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one with MolForge

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Related Compounds

[2-(5-fluoro-2-pyridinyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl]-(3-methoxyphenyl)methanone
CID 155549742
N-isopropyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}benzamide
CID 24790444
(1-methyl-4-phenylpyrazol-3-yl)-[(1S,2R,4R)-2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90411290
(1-Methyl-4-phenylpyrazol-5-yl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412014
(1-Methyl-4-phenylpyrazol-3-yl)-[2-(pyridin-2-yloxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 90412995
US9108983, Example 62
CID 112500276
(R)-1-(3-(3-(4-(2,3-difluorophenoxy)phenyl)-1H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidin-1-yl)prop-2-en-1-one
CID 130247008
(R)-1-(3-(3-(4-(2-fluoro-3-methylphenoxy)phenyl)-1H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidin-1-yl)prop-2-en-1-one
CID 130271649
(R)-1-(3-(3-(3-fluoro-4-phenoxyphenyl)-1H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidin-1-yl)prop-2-en-1-one
CID 130271699
(R)-1-(3-(3-(4-(3-fluorophenoxy)phenyl)-1H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidin-1-yl)prop-2-en-1-one
CID 130271849
(R)-1-(3-(3-(4-(3-fluoro-2-methylphenoxy)phenyl)-1H-pyrazolo[4,3-c]pyridin-1-yl)pyrrolidin-1-yl)prop-2-en-1-one
CID 130271850
US10343992, Example 115
CID 146676347

Frequently Asked Questions

What is the IUPAC name of 5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one?
The IUPAC name of 5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one (CID 177374976) is 5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one.
What is the SMILES notation for 5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one?
The canonical SMILES for 5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one is C=CC(=O)N1C[C@@H](n2cc(-c3ccncc3)c(-c3cc(COc4ccc5c(c4)CN(C)C5=O)ccc3F)n2)C[C@H]1C.
What is the InChIKey of 5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one?
The InChIKey is MHGIEASBHWLOJE-YKSBVNFPSA-N. The full InChI is InChI=1S/C32H30FN5O3/c1-4-30(39)37-17-24(13-20(37)2)38-18-28(22-9-11-34-12-10-22)31(35-38)27-14-21(5-8-29(27)33)19-41-25-6-7-26-23(15-25)16-36(3)32(26)40/h4-12,14-15,18,20,24H,1,13,16-17,19H2,2-3H3/t20-,24+/m1/s1.
What are the key properties of 5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one?
5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one has a molecular weight of 551.62 g/mol, XLogP of 5.26, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-fluoro-3-[1-[(3S,5R)-5-methyl-1-prop-2-enoylpyrrolidin-3-yl]-4-pyridin-4-ylpyrazol-3-yl]phenyl]methoxy]-2-methyl-3H-isoindol-1-one is sourced from PubChem (CID 177374976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).